| Canonical Smiles | C1=CC2=C(C=C1CN)NC(=O)N2 |
|---|---|
| IUPAC Name | 5-(aminomethyl)-1,3-dihydrobenzimidazol-2-one |
| InChIKey | YNXIDSJGHTXVPW-UHFFFAOYSA-N |
| INCHI | 1S/C8H9N3O/c9-4-5-1-2-6-7(3-5)11-8(12)10-6/h1-3H,4,9H2,(H2,10,11,12) |
| Isomeric SMILES | C1=CC2=C(C=C1CN)NC(=O)N2 |
| PubChem CID | 1154237 |
| Molecular Weight | 163.18 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzimidazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzimidazoles |
| Alternative Parents | Aralkylamines Benzenoids Imidazoles Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzimidazole - Aralkylamine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Urea - Azacycle - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
| External Descriptors | Not available |
| Molecular Weight | 163.180 g/mol |
|---|---|
| XLogP3 | -0.600 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 163.075 Da |
| Monoisotopic Mass | 163.075 Da |
| Topological Polar Surface Area | 67.200 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 195.000 |
| 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 |
