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

C15H13N3O3 — CID 115541342

IUPAC2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c(=O)n2CCc1ccncc1
InChIInChI=1S/C15H13N3O3/c19-14(20)11-2-1-3-12-13(11)17-15(21)18(12)9-6-10-4-7-16-8-5-10/h1-5,7-8H,6,9H2,(H,17,21)(H,19,20)
InChIKeyXNVZLCLKCOIWTG-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.67
Rot. Bonds4

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

2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid (PubChem CID 115541342) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
PubChem CID115541342
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1[nH]c(=O)n2CCc1ccncc1
InChIInChI=1S/C15H13N3O3/c19-14(20)11-2-1-3-12-13(11)17-15(21)18(12)9-6-10-4-7-16-8-5-10/h1-5,7-8H,6,9H2,(H,17,21)(H,19,20)
InChIKeyXNVZLCLKCOIWTG-UHFFFAOYSA-N
XLogP1.67
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-morpholin-4-ylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541257
2-oxo-1-(2-propan-2-yloxyethyl)-3H-benzimidazole-4-carboxylic acid
CID 113450353
2-oxo-1-(pyridin-2-ylmethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541256
1-[(4-bromophenyl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541216
1-(2-cyclohexylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541346
2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid
CID 115541314
1-(2,2-dicyclopropylethyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541544
1-[2-(ethylamino)-2-oxoethyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 113331892
1-(2-phenylethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 70318245
1-(3-methoxy-2-methylpropyl)-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541438
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxylic acid
CID 115541484
2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid?
The IUPAC name of 2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid (CID 115541342) is 2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid is O=C(O)c1cccc2c1[nH]c(=O)n2CCc1ccncc1.
What is the InChIKey of 2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid?
The InChIKey is XNVZLCLKCOIWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-14(20)11-2-1-3-12-13(11)17-15(21)18(12)9-6-10-4-7-16-8-5-10/h1-5,7-8H,6,9H2,(H,17,21)(H,19,20).
What are the key properties of 2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid?
2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(2-pyridin-4-ylethyl)-3H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115541342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).