3-(1H-benzimidazol-2-ylamino)benzoic acid

C14H11N3O2 — CID 1081072

IUPAC3-(1H-benzimidazol-2-ylamino)benzoic acid
SMILESO=C(O)c1cccc(Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H11N3O2/c18-13(19)9-4-3-5-10(8-9)15-14-16-11-6-1-2-7-12(11)17-14/h1-8H,(H,18,19)(H2,15,16,17)
InChIKeyCKJQADZFMZAUTL-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.00
Rot. Bonds3

About 3-(1H-benzimidazol-2-ylamino)benzoic acid

3-(1H-benzimidazol-2-ylamino)benzoic acid (PubChem CID 1081072) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylamino)benzoic acid
PubChem CID1081072
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name3-(1H-benzimidazol-2-ylamino)benzoic acid
SMILESO=C(O)c1cccc(Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H11N3O2/c18-13(19)9-4-3-5-10(8-9)15-14-16-11-6-1-2-7-12(11)17-14/h1-8H,(H,18,19)(H2,15,16,17)
InChIKeyCKJQADZFMZAUTL-UHFFFAOYSA-N
XLogP3.00
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-(1H-benzimidazol-2-ylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylamino)benzoic acid?
The IUPAC name of 3-(1H-benzimidazol-2-ylamino)benzoic acid (CID 1081072) is 3-(1H-benzimidazol-2-ylamino)benzoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylamino)benzoic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-ylamino)benzoic acid is O=C(O)c1cccc(Nc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylamino)benzoic acid?
The InChIKey is CKJQADZFMZAUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c18-13(19)9-4-3-5-10(8-9)15-14-16-11-6-1-2-7-12(11)17-14/h1-8H,(H,18,19)(H2,15,16,17).
What are the key properties of 3-(1H-benzimidazol-2-ylamino)benzoic acid?
3-(1H-benzimidazol-2-ylamino)benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylamino)benzoic acid is sourced from PubChem (CID 1081072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).