3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

C15H13N3O3 — CID 115931647

IUPAC3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCc1ccc(Cn2c(=O)[nH]c3cccc(C(=O)O)c32)cn1
InChIInChI=1S/C15H13N3O3/c1-9-5-6-10(7-16-9)8-18-13-11(14(19)20)3-2-4-12(13)17-15(18)21/h2-7H,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyNMDHUXVYBQJJBJ-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.78
Rot. Bonds3

About 3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid

3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 115931647) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID115931647
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCc1ccc(Cn2c(=O)[nH]c3cccc(C(=O)O)c32)cn1
InChIInChI=1S/C15H13N3O3/c1-9-5-6-10(7-16-9)8-18-13-11(14(19)20)3-2-4-12(13)17-15(18)21/h2-7H,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyNMDHUXVYBQJJBJ-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 115931647) is 3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is Cc1ccc(Cn2c(=O)[nH]c3cccc(C(=O)O)c32)cn1.
What is the InChIKey of 3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is NMDHUXVYBQJJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-9-5-6-10(7-16-9)8-18-13-11(14(19)20)3-2-4-12(13)17-15(18)21/h2-7H,8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115931647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).