4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid

C16H14N2O3 — CID 43628513

IUPAC4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
SMILESCn1c(=O)n(Cc2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C16H14N2O3/c1-17-13-4-2-3-5-14(13)18(16(17)21)10-11-6-8-12(9-7-11)15(19)20/h2-9H,10H2,1H3,(H,19,20)
InChIKeyBXYWKMRGLSIMDY-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.09
Rot. Bonds3

About 4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid

4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid (PubChem CID 43628513) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
PubChem CID43628513
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid
SMILESCn1c(=O)n(Cc2ccc(C(=O)O)cc2)c2ccccc21
InChIInChI=1S/C16H14N2O3/c1-17-13-4-2-3-5-14(13)18(16(17)21)10-11-6-8-12(9-7-11)15(19)20/h2-9H,10H2,1H3,(H,19,20)
InChIKeyBXYWKMRGLSIMDY-UHFFFAOYSA-N
XLogP2.09
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(bromomethyl)phenyl]methyl]-3-methylbenzimidazol-2-one
CID 142914206
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CID 50958155
4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid
CID 10223270
4-[(1-methyl-2,4,6-trioxo-7H-pyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
CID 22281874
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one
CID 60708777
4-[(2-pentan-3-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 94723430
4-[(4-ethyl-2,3-dioxoquinoxalin-1-yl)methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]benzamide
CID 50815603
1-methyl-4-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methyl]quinoxaline-2,3-dione
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N-[(4-ethylphenyl)methyl]-4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815654
N-(2-aminophenyl)-4-[[3-methyl-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
CID 59127375
1-[[4-(azepane-1-carbonyl)phenyl]methyl]-4-ethylquinoxaline-2,3-dione
CID 46375719

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid (CID 43628513) is 4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid is Cn1c(=O)n(Cc2ccc(C(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid?
The InChIKey is BXYWKMRGLSIMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-17-13-4-2-3-5-14(13)18(16(17)21)10-11-6-8-12(9-7-11)15(19)20/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid?
4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 43628513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).