| Canonical Smiles | CCCNC(=O)C1=CC=C(O1)Br |
|---|---|
| IUPAC Name | 5-bromo-N-propylfuran-2-carboxamide |
| InChIKey | NYRGYNRETDYFOW-UHFFFAOYSA-N |
| INCHI | 1S/C8H10BrNO2/c1-2-5-10-8(11)6-3-4-7(9)12-6/h3-4H,2,5H2,1H3,(H,10,11) |
| Isomeric SMILES | CCCNC(=O)C1=CC=C(O1)Br |
| PubChem CID | 4179363 |
| Molecular Weight | 232.08 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Intermediate Tree Nodes | Carboxylic acid amides |
| Direct Parent | 2-heteroaryl carboxamides |
| Alternative Parents | Furoic acid and derivatives Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2-heteroaryl carboxamide - Furoic acid or derivatives - Aryl bromide - Aryl halide - Furan - Heteroaromatic compound - Secondary carboxylic acid amide - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide group. |
| External Descriptors | Not available |
| Molecular Weight | 232.070 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 230.989 Da |
| Monoisotopic Mass | 230.989 Da |
| Topological Polar Surface Area | 42.200 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 163.000 |
| 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 |
