2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid

C13H16N2O3 — CID 113331878

IUPAC2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
SMILESCCC(CC)n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C13H16N2O3/c1-3-8(4-2)15-10-7-5-6-9(12(16)17)11(10)14-13(15)18/h5-8H,3-4H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyGIAIOVKEYAMYCB-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.39
Rot. Bonds4

About 2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid

2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid (PubChem CID 113331878) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
PubChem CID113331878
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
SMILESCCC(CC)n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C13H16N2O3/c1-3-8(4-2)15-10-7-5-6-9(12(16)17)11(10)14-13(15)18/h5-8H,3-4H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyGIAIOVKEYAMYCB-UHFFFAOYSA-N
XLogP2.39
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-hexan-3-yl-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541446
2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541314
1-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541405
1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541370
1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 113331892
1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541310
2-oxo-1-(2,4,4-trimethylpentan-2-yl)-3H-benzimidazole-4-carboxylic acid
CID 115541404
1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541438
2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353
1-[2-[methyl(propan-2-yl)amino]ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541462
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541544
1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541321

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid (CID 113331878) is 2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid is CCC(CC)n1c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid?
The InChIKey is GIAIOVKEYAMYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-8(4-2)15-10-7-5-6-9(12(16)17)11(10)14-13(15)18/h5-8H,3-4H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid?
2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 113331878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).