3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid

C13H14N2O2 — CID 112577152

IUPAC3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid
SMILESCC(C1CC1)n1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H14N2O2/c1-8(9-5-6-9)15-7-14-11-4-2-3-10(12(11)15)13(16)17/h2-4,7-9H,5-6H2,1H3,(H,16,17)
InChIKeyCFGSPHOMITYOHX-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.71
Rot. Bonds3

About 3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid

3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid (PubChem CID 112577152) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid
PubChem CID112577152
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid
SMILESCC(C1CC1)n1cnc2cccc(C(=O)O)c21
InChIInChI=1S/C13H14N2O2/c1-8(9-5-6-9)15-7-14-11-4-2-3-10(12(11)15)13(16)17/h2-4,7-9H,5-6H2,1H3,(H,16,17)
InChIKeyCFGSPHOMITYOHX-UHFFFAOYSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-phenylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933338
3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid
CID 115933104
3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115932914
3-[1-(dimethylamino)-4-methylpentan-2-yl]benzimidazole-4-carboxylic acid
CID 115933127
3-octan-4-ylbenzimidazole-4-carboxylic acid
CID 106020665
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
3-(1-thiophen-2-ylpropyl)benzimidazole-4-carboxylic acid
CID 115933112
3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 112577077
3-(1-methyl-2,6-dioxopiperidin-3-yl)benzimidazole-4-carboxylic acid
CID 115933547
3-(thiolan-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 107297656
3-propylbenzimidazole-4-carboxylic acid
CID 82647147
3-(1-cyclopropylpyrrolidin-3-yl)benzimidazole-4-carboxylic acid
CID 115933176

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid (CID 112577152) is 3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid is CC(C1CC1)n1cnc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid?
The InChIKey is CFGSPHOMITYOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8(9-5-6-9)15-7-14-11-4-2-3-10(12(11)15)13(16)17/h2-4,7-9H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid?
3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 112577152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).