3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid

C11H11ClN2O2 — CID 84629228

IUPAC3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCc1cc(Cl)c2nc(CCC(=O)O)[nH]c2c1
InChIInChI=1S/C11H11ClN2O2/c1-6-4-7(12)11-8(5-6)13-9(14-11)2-3-10(15)16/h4-5H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyPPWKUWXKHNRBKI-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.54
Rot. Bonds3

About 3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid

3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 84629228) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid
PubChem CID84629228
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCc1cc(Cl)c2nc(CCC(=O)O)[nH]c2c1
InChIInChI=1S/C11H11ClN2O2/c1-6-4-7(12)11-8(5-6)13-9(14-11)2-3-10(15)16/h4-5H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyPPWKUWXKHNRBKI-UHFFFAOYSA-N
XLogP2.54
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid
CID 84629227
3-(5,6-dichloro-1H-benzimidazol-2-yl)propanoic acid
CID 13042082
2-(4,6-dimethyl-1H-benzimidazol-2-yl)acetic acid
CID 3159719
3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid
CID 84632338
3-[5-bromo-4-(2,4,6-trimethylphenyl)-1H-imidazol-2-yl]propanoic acid
CID 84611260
4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoic acid
CID 82001975
5-(5,6-dichloro-1H-benzimidazol-2-yl)pentanoic acid
CID 82001351
3-(3-chloro-2-fluoro-5-methylphenyl)propanoic acid
CID 84682257
3-(4-chloro-2,6-dimethylquinolin-8-yl)propanoic acid
CID 82578036
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
2-(chloromethyl)-4,6-dimethyl-1H-benzimidazole
CID 82007491
3-[2-(6-methyl-1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid
CID 82337233

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid (CID 84629228) is 3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid is Cc1cc(Cl)c2nc(CCC(=O)O)[nH]c2c1.
What is the InChIKey of 3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is PPWKUWXKHNRBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-6-4-7(12)11-8(5-6)13-9(14-11)2-3-10(15)16/h4-5H,2-3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid?
3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 238.67 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-methyl-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 84629228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).