for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3Cl |
|---|---|
| IUPAC Name | 5-(2-chlorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one |
| InChIKey | AZVBJJDUDXZLTM-UHFFFAOYSA-N |
| INCHI | 1S/C16H12ClN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3 |
| Isomeric SMILES | CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3Cl |
| Alternate CAS | 5527-71-9 |
| PubChem CID | 528222 |
| MeSH Entry Terms | 5-(2-chlorophenyl)-1,3-dihydro-1-methyl-7-nitro-2H-1,4-benzodiazepin-2-one;5-(2-chlorophenyl)-1-methyl-7-nitro-(1,4)-benzodiazepin-2-one;5-(o-chlorophenyl)-1-methyl-7-nitro-(1,4)-benzodiazepin-2-one;ID 690;ID-690;Ro 05-4082;Ro 5-4082 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodiazepines |
| Subclass | 1,4-benzodiazepines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-benzodiazepines |
| Alternative Parents | Alpha amino acids and derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Tertiary carboxylic acid amides Lactams Ketimines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,4-benzodiazepine - Alpha-amino acid or derivatives - Nitroaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Organic nitro compound - Carboxamide group - Ketimine - Lactam - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Imine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. |
| External Descriptors | Not available |
| Molecular Weight | 329.740 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 329.057 Da |
| Monoisotopic Mass | 329.057 Da |
| Topological Polar Surface Area | 78.500 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 519.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
