2-(benzimidazol-1-yl)-3-ethynylbenzoic acid

C16H10N2O2 — CID 122584935

IUPAC2-(benzimidazol-1-yl)-3-ethynylbenzoic acid
SMILESC#Cc1cccc(C(=O)O)c1-n1cnc2ccccc21
InChIInChI=1S/C16H10N2O2/c1-2-11-6-5-7-12(16(19)20)15(11)18-10-17-13-8-3-4-9-14(13)18/h1,3-10H,(H,19,20)
InChIKeyPZQZJALLKJKZIU-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.70
Rot. Bonds2

About 2-(benzimidazol-1-yl)-3-ethynylbenzoic acid

2-(benzimidazol-1-yl)-3-ethynylbenzoic acid (PubChem CID 122584935) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-3-ethynylbenzoic acid.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-3-ethynylbenzoic acid
PubChem CID122584935
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name2-(benzimidazol-1-yl)-3-ethynylbenzoic acid
SMILESC#Cc1cccc(C(=O)O)c1-n1cnc2ccccc21
InChIInChI=1S/C16H10N2O2/c1-2-11-6-5-7-12(16(19)20)15(11)18-10-17-13-8-3-4-9-14(13)18/h1,3-10H,(H,19,20)
InChIKeyPZQZJALLKJKZIU-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 70364781
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CID 43313103
1-[2-(benzimidazol-1-yl)quinolin-8-yl]ethanone
CID 21020290
2-(benzimidazol-1-yl)-6-fluorobenzoic acid
CID 79512434
3-(2-iodophenyl)benzimidazole-4-carboxylic acid
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1-[5-(benzimidazol-1-yl)-2-phenylphenyl]benzimidazole-4-carboxylic acid
CID 141290744
2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid
CID 62649956
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
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2-(benzimidazol-1-ylcarbamoyl)benzoic acid
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3-(2,6-dibromophenyl)benzimidazole-4-carboxylic acid
CID 107602181
(2S)-2-amino-2-[4-(benzimidazol-1-yl)phenyl]acetic acid
CID 66513444

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-3-ethynylbenzoic acid?
The IUPAC name of 2-(benzimidazol-1-yl)-3-ethynylbenzoic acid (CID 122584935) is 2-(benzimidazol-1-yl)-3-ethynylbenzoic acid.
What is the SMILES notation for 2-(benzimidazol-1-yl)-3-ethynylbenzoic acid?
The canonical SMILES for 2-(benzimidazol-1-yl)-3-ethynylbenzoic acid is C#Cc1cccc(C(=O)O)c1-n1cnc2ccccc21.
What is the InChIKey of 2-(benzimidazol-1-yl)-3-ethynylbenzoic acid?
The InChIKey is PZQZJALLKJKZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c1-2-11-6-5-7-12(16(19)20)15(11)18-10-17-13-8-3-4-9-14(13)18/h1,3-10H,(H,19,20).
What are the key properties of 2-(benzimidazol-1-yl)-3-ethynylbenzoic acid?
2-(benzimidazol-1-yl)-3-ethynylbenzoic acid has a molecular weight of 262.27 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-3-ethynylbenzoic acid is sourced from PubChem (CID 122584935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).