1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid

C16H14N2O2 — CID 115543177

IUPAC1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1cccc(Cn2cnc3c(C(=O)O)cccc32)c1
InChIInChI=1S/C16H14N2O2/c1-11-4-2-5-12(8-11)9-18-10-17-15-13(16(19)20)6-3-7-14(15)18/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyQDYWQKNCQPZWIY-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.09
Rot. Bonds3

About 1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid

1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 115543177) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
PubChem CID115543177
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
SMILESCc1cccc(Cn2cnc3c(C(=O)O)cccc32)c1
InChIInChI=1S/C16H14N2O2/c1-11-4-2-5-12(8-11)9-18-10-17-15-13(16(19)20)6-3-7-14(15)18/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyQDYWQKNCQPZWIY-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 113332237
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543861
1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543397
1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543615
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
3-methyl-1-[(3-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63274913
1-[(1-methylcyclobutyl)methyl]benzimidazole-4-carboxylic acid
CID 114109191
1-[(3,4-difluorophenyl)methyl]benzimidazole-4-carboxamide
CID 142567283
N-[5,6-dimethyl-1-[(3-methylphenyl)methyl]benzimidazol-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 1476366
1-[(2-hydroxycyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 115543820
1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid
CID 115543574
1-(5-hydroxy-2,2-dimethylpentyl)benzimidazole-4-carboxylic acid
CID 106149250

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid (CID 115543177) is 1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid is Cc1cccc(Cn2cnc3c(C(=O)O)cccc32)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is QDYWQKNCQPZWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-4-2-5-12(8-11)9-18-10-17-15-13(16(19)20)6-3-7-14(15)18/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of 1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid?
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).