1-(3-aminophenyl)-3-methylbenzimidazol-2-one

C14H13N3O — CID 82513370

IUPAC1-(3-aminophenyl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(-c2cccc(N)c2)c2ccccc21
InChIInChI=1S/C14H13N3O/c1-16-12-7-2-3-8-13(12)17(14(16)18)11-6-4-5-10(15)9-11/h2-9H,15H2,1H3
InChIKeyXVQNJBBLSNTHFG-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.91
Rot. Bonds1

About 1-(3-aminophenyl)-3-methylbenzimidazol-2-one

1-(3-aminophenyl)-3-methylbenzimidazol-2-one (PubChem CID 82513370) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-methylbenzimidazol-2-one
PubChem CID82513370
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name1-(3-aminophenyl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(-c2cccc(N)c2)c2ccccc21
InChIInChI=1S/C14H13N3O/c1-16-12-7-2-3-8-13(12)17(14(16)18)11-6-4-5-10(15)9-11/h2-9H,15H2,1H3
InChIKeyXVQNJBBLSNTHFG-UHFFFAOYSA-N
XLogP1.91
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-methylbenzimidazol-2-one?
The IUPAC name of 1-(3-aminophenyl)-3-methylbenzimidazol-2-one (CID 82513370) is 1-(3-aminophenyl)-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-(3-aminophenyl)-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-(3-aminophenyl)-3-methylbenzimidazol-2-one is Cn1c(=O)n(-c2cccc(N)c2)c2ccccc21.
What is the InChIKey of 1-(3-aminophenyl)-3-methylbenzimidazol-2-one?
The InChIKey is XVQNJBBLSNTHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-16-12-7-2-3-8-13(12)17(14(16)18)11-6-4-5-10(15)9-11/h2-9H,15H2,1H3.
What are the key properties of 1-(3-aminophenyl)-3-methylbenzimidazol-2-one?
1-(3-aminophenyl)-3-methylbenzimidazol-2-one has a molecular weight of 239.28 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-methylbenzimidazol-2-one is sourced from PubChem (CID 82513370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).