| Canonical Smiles | CN1CC2=C(C=CC=C2Br)NC1=O |
|---|---|
| IUPAC Name | 5-bromo-3-methyl-1,4-dihydroquinazolin-2-one |
| InChIKey | SZMUQIIVLVKCCL-UHFFFAOYSA-N |
| INCHI | 1S/C9H9BrN2O/c1-12-5-6-7(10)3-2-4-8(6)11-9(12)13/h2-4H,5H2,1H3,(H,11,13) |
| Isomeric SMILES | CN1CC2=C(C=CC=C2Br)NC1=O |
| PubChem CID | 18444524 |
| Molecular Weight | 241.08 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinazolines |
| Alternative Parents | Pyrimidones Benzenoids Aryl bromides Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinazoline - Pyrimidone - Aryl bromide - Aryl halide - Pyrimidine - Benzenoid - Urea - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. |
| External Descriptors | Not available |
| Molecular Weight | 241.080 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Exact Mass | 239.99 Da |
| Monoisotopic Mass | 239.99 Da |
| Topological Polar Surface Area | 32.299 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 222.000 |
| 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 |
