2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid

C14H11N3O2 — CID 774873

IUPAC2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESNc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C14H11N3O2/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(18)19)7-12(11)17-13/h1-7H,15H2,(H,16,17)(H,18,19)
InChIKeyQYGXOZAZNUAHPH-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.51
Rot. Bonds2

About 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid

2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 774873) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID774873
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
SMILESNc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C14H11N3O2/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(18)19)7-12(11)17-13/h1-7H,15H2,(H,16,17)(H,18,19)
InChIKeyQYGXOZAZNUAHPH-UHFFFAOYSA-N
XLogP2.51
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
CID 17385553
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408811
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
CID 1211927
2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
CID 174846726
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid (CID 774873) is 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid is Nc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is QYGXOZAZNUAHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(18)19)7-12(11)17-13/h1-7H,15H2,(H,16,17)(H,18,19).
What are the key properties of 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid?
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 253.26 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 774873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).