2-(6-amino-1H-benzimidazol-2-yl)benzoate

C14H10N3O2- — CID 4247515

IUPAC2-(6-amino-1H-benzimidazol-2-yl)benzoate
SMILESNc1ccc2nc(-c3ccccc3C(=O)[O-])[nH]c2c1
InChIInChI=1S/C14H11N3O2/c15-8-5-6-11-12(7-8)17-13(16-11)9-3-1-2-4-10(9)14(18)19/h1-7H,15H2,(H,16,17)(H,18,19)/p-1
InChIKeyIBFKSBMVQVYEEF-UHFFFAOYSA-M
MW252.25 g/mol
LogP1.18
Rot. Bonds2

About 2-(6-amino-1H-benzimidazol-2-yl)benzoate

2-(6-amino-1H-benzimidazol-2-yl)benzoate (PubChem CID 4247515) has the molecular formula C14H10N3O2- and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-(6-amino-1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Name2-(6-amino-1H-benzimidazol-2-yl)benzoate
PubChem CID4247515
Molecular FormulaC14H10N3O2-
Molecular Weight252.25 g/mol
Exact Mass252.08
IUPAC Name2-(6-amino-1H-benzimidazol-2-yl)benzoate
SMILESNc1ccc2nc(-c3ccccc3C(=O)[O-])[nH]c2c1
InChIInChI=1S/C14H11N3O2/c15-8-5-6-11-12(7-8)17-13(16-11)9-3-1-2-4-10(9)14(18)19/h1-7H,15H2,(H,16,17)(H,18,19)/p-1
InChIKeyIBFKSBMVQVYEEF-UHFFFAOYSA-M
XLogP1.18
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)benzoate;copper(1+)
CID 174857588
2-(2-phenylphenyl)-3H-benzimidazol-5-amine
CID 11150323
2-(2-iodophenyl)-3H-benzimidazol-5-amine
CID 24706504
2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
CID 174846726
2-(1H-benzimidazol-2-yl)benzamide
CID 23510026
2-(2,3-difluorophenyl)-3H-benzimidazol-5-amine
CID 55100100
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
CID 767026
5-amino-2-(1H-benzimidazol-2-yl)phenol
CID 135578129
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
2-quinolin-5-yl-3H-benzimidazol-5-amine
CID 62874194
2-pyridin-2-yl-3H-benzimidazol-5-amine;trihydrochloride
CID 118989540

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-1H-benzimidazol-2-yl)benzoate?
The IUPAC name of 2-(6-amino-1H-benzimidazol-2-yl)benzoate (CID 4247515) is 2-(6-amino-1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for 2-(6-amino-1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for 2-(6-amino-1H-benzimidazol-2-yl)benzoate is Nc1ccc2nc(-c3ccccc3C(=O)[O-])[nH]c2c1.
What is the InChIKey of 2-(6-amino-1H-benzimidazol-2-yl)benzoate?
The InChIKey is IBFKSBMVQVYEEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N3O2/c15-8-5-6-11-12(7-8)17-13(16-11)9-3-1-2-4-10(9)14(18)19/h1-7H,15H2,(H,16,17)(H,18,19)/p-1.
What are the key properties of 2-(6-amino-1H-benzimidazol-2-yl)benzoate?
2-(6-amino-1H-benzimidazol-2-yl)benzoate has a molecular weight of 252.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 4247515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).