3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid

C11H11ClN2O2 — CID 84629227

IUPAC3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCc1c(Cl)ccc2[nH]c(CCC(=O)O)nc12
InChIInChI=1S/C11H11ClN2O2/c1-6-7(12)2-3-8-11(6)14-9(13-8)4-5-10(15)16/h2-3H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyZZROFSXDMXHDEN-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.54
Rot. Bonds3

About 3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid

3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 84629227) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid
PubChem CID84629227
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCc1c(Cl)ccc2[nH]c(CCC(=O)O)nc12
InChIInChI=1S/C11H11ClN2O2/c1-6-7(12)2-3-8-11(6)14-9(13-8)4-5-10(15)16/h2-3H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyZZROFSXDMXHDEN-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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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid (CID 84629227) is 3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid is Cc1c(Cl)ccc2[nH]c(CCC(=O)O)nc12.
What is the InChIKey of 3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is ZZROFSXDMXHDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-6-7(12)2-3-8-11(6)14-9(13-8)4-5-10(15)16/h2-3H,4-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid?
3-(5-chloro-4-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-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 84629227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).