2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid

C15H13N3O3 — CID 115541314

IUPAC2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
SMILESCC(c1ccncc1)n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C15H13N3O3/c1-9(10-5-7-16-8-6-10)18-12-4-2-3-11(14(19)20)13(12)17-15(18)21/h2-9H,1H3,(H,17,21)(H,19,20)
InChIKeyQDCKJIIHASNGKP-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.03
Rot. Bonds3

About 2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid

2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541314) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
PubChem CID115541314
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
SMILESCC(c1ccncc1)n1c(=O)[nH]c2c(C(=O)O)cccc21
InChIInChI=1S/C15H13N3O3/c1-9(10-5-7-16-8-6-10)18-12-4-2-3-11(14(19)20)13(12)17-15(18)21/h2-9H,1H3,(H,17,21)(H,19,20)
InChIKeyQDCKJIIHASNGKP-UHFFFAOYSA-N
XLogP2.03
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878
1-[1-(5-chlorothiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541370
2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-5-carboxylic acid
CID 43524092
1-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541405
2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541342
1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541321
1-(4-methylpentan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541310
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-(2,3-dimethylphenyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541232
2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541256

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid (CID 115541314) is 2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid is CC(c1ccncc1)n1c(=O)[nH]c2c(C(=O)O)cccc21.
What is the InChIKey of 2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid?
The InChIKey is QDCKJIIHASNGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-9(10-5-7-16-8-6-10)18-12-4-2-3-11(14(19)20)13(12)17-15(18)21/h2-9H,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid?
2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).