1-pentan-3-ylbenzimidazole-4-carboxylic acid

C13H16N2O2 — CID 115542982

IUPAC1-pentan-3-ylbenzimidazole-4-carboxylic acid
SMILESCCC(CC)n1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C13H16N2O2/c1-3-9(4-2)15-8-14-12-10(13(16)17)6-5-7-11(12)15/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyMYNOHIHIMWOVBI-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.10
Rot. Bonds4

About 1-pentan-3-ylbenzimidazole-4-carboxylic acid

1-pentan-3-ylbenzimidazole-4-carboxylic acid (PubChem CID 115542982) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-pentan-3-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-pentan-3-ylbenzimidazole-4-carboxylic acid
PubChem CID115542982
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-pentan-3-ylbenzimidazole-4-carboxylic acid
SMILESCCC(CC)n1cnc2c(C(=O)O)cccc21
InChIInChI=1S/C13H16N2O2/c1-3-9(4-2)15-8-14-12-10(13(16)17)6-5-7-11(12)15/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyMYNOHIHIMWOVBI-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-1-hydroxy-3-methylbutan-2-yl]benzimidazole-4-carboxylic acid
CID 115543869
1-[1-(ethylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
CID 113332225
1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543263
1-(1-thiophen-2-ylethyl)benzimidazole-4-carboxylic acid
CID 115543091
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
1-(4-ethylphenyl)benzimidazole-4-carboxylic acid
CID 115542688
1-[2-(2-hydroxyethyl)pentyl]benzimidazole-4-carboxylic acid
CID 106116847
1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115542985
2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 113495139
1-(4-methylpiperazin-1-yl)benzimidazole-4-carboxylic acid
CID 83019459
1-(3-ethylpentan-2-yl)benzotriazole-4-carboxylic acid
CID 113331993
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-pentan-3-ylbenzimidazole-4-carboxylic acid (CID 115542982) is 1-pentan-3-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-pentan-3-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-pentan-3-ylbenzimidazole-4-carboxylic acid is CCC(CC)n1cnc2c(C(=O)O)cccc21.
What is the InChIKey of 1-pentan-3-ylbenzimidazole-4-carboxylic acid?
The InChIKey is MYNOHIHIMWOVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-9(4-2)15-8-14-12-10(13(16)17)6-5-7-11(12)15/h5-9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 1-pentan-3-ylbenzimidazole-4-carboxylic acid?
1-pentan-3-ylbenzimidazole-4-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115542982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).