3-(carboxymethyl)benzimidazole-5-carboxylic acid

C10H8N2O4 — CID 16763194

IUPAC3-(carboxymethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C10H8N2O4/c13-9(14)4-12-5-11-7-2-1-6(10(15)16)3-8(7)12/h1-3,5H,4H2,(H,13,14)(H,15,16)
InChIKeyAVVQLOBKRGNNRN-UHFFFAOYSA-N
MW220.18 g/mol
LogP0.82
Rot. Bonds3

About 3-(carboxymethyl)benzimidazole-5-carboxylic acid

3-(carboxymethyl)benzimidazole-5-carboxylic acid (PubChem CID 16763194) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 3-(carboxymethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)benzimidazole-5-carboxylic acid
PubChem CID16763194
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name3-(carboxymethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)Cn1cnc2ccc(C(=O)O)cc21
InChIInChI=1S/C10H8N2O4/c13-9(14)4-12-5-11-7-2-1-6(10(15)16)3-8(7)12/h1-3,5H,4H2,(H,13,14)(H,15,16)
InChIKeyAVVQLOBKRGNNRN-UHFFFAOYSA-N
XLogP0.82
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-hydroxybenzimidazol-1-yl)acetic acid
CID 84772237
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377
3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
CID 102907252
3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 82791170
2-(6-methoxybenzimidazol-1-yl)acetic acid
CID 84778979
3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
CID 82791415
3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82790494
3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid
CID 82769086
3-(5-methylhexyl)benzimidazole-5-carboxylic acid
CID 82790413
3-(oxetan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 151354727

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)benzimidazole-5-carboxylic acid (CID 16763194) is 3-(carboxymethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)benzimidazole-5-carboxylic acid is O=C(O)Cn1cnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(carboxymethyl)benzimidazole-5-carboxylic acid?
The InChIKey is AVVQLOBKRGNNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c13-9(14)4-12-5-11-7-2-1-6(10(15)16)3-8(7)12/h1-3,5H,4H2,(H,13,14)(H,15,16).
What are the key properties of 3-(carboxymethyl)benzimidazole-5-carboxylic acid?
3-(carboxymethyl)benzimidazole-5-carboxylic acid has a molecular weight of 220.18 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 16763194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).