3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

C15H13N3O3 — CID 114956383

IUPAC3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCc1ccncc1Cn1c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C15H13N3O3/c1-9-4-5-16-7-11(9)8-18-13-6-10(14(19)20)2-3-12(13)17-15(18)21/h2-7H,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyOMICIXKRTKYFMJ-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.78
Rot. Bonds3

About 3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid

3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 114956383) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID114956383
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCc1ccncc1Cn1c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C15H13N3O3/c1-9-4-5-16-7-11(9)8-18-13-6-10(14(19)20)2-3-12(13)17-15(18)21/h2-7H,8H2,1H3,(H,17,21)(H,19,20)
InChIKeyOMICIXKRTKYFMJ-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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Related Compounds

3-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784393
3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784604
3-[(1-methylpyrazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82873640
3-[(3-fluorophenyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82769095
3-[(5-bromothiophen-2-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784397
2-oxo-3-(3,3,3-trifluoropropyl)-1H-benzimidazole-5-carboxylic acid
CID 82783777
2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carboxylic acid
CID 114954674
1-[(4-methyl-3-pyridinyl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 114957834
3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783976
1-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 106373255
3-[(2-hydroxyphenyl)methyl]-5-methyl-1H-benzimidazol-2-one
CID 117208246
3-(2-ethylphenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82770328

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 114956383) is 3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is Cc1ccncc1Cn1c(=O)[nH]c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is OMICIXKRTKYFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-9-4-5-16-7-11(9)8-18-13-6-10(14(19)20)2-3-12(13)17-15(18)21/h2-7H,8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-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-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 114956383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).