4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid

C16H14N2O2 — CID 116927206

IUPAC4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
SMILESCc1nc2ccc(Cc3ccc(C(=O)O)cc3)cc2[nH]1
InChIInChI=1S/C16H14N2O2/c1-10-17-14-7-4-12(9-15(14)18-10)8-11-2-5-13(6-3-11)16(19)20/h2-7,9H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDBPQXJNIMONFAJ-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.16
Rot. Bonds3

About 4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid

4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid (PubChem CID 116927206) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
PubChem CID116927206
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
SMILESCc1nc2ccc(Cc3ccc(C(=O)O)cc3)cc2[nH]1
InChIInChI=1S/C16H14N2O2/c1-10-17-14-7-4-12(9-15(14)18-10)8-11-2-5-13(6-3-11)16(19)20/h2-7,9H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDBPQXJNIMONFAJ-UHFFFAOYSA-N
XLogP3.16
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579
(2-methyl-3H-benzimidazol-5-yl)methylcarbamic acid
CID 115170893
2,2-difluoro-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid
CID 116838286
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
6-benzyl-1H-benzimidazole-2-carboxylic acid
CID 76845904
(2S)-2-amino-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid
CID 96583220
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-methyl-1-(2-methyl-3H-benzimidazol-5-yl)propan-2-ol
CID 116928691
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
2-[[2-(2-methyl-3H-benzimidazol-5-yl)acetyl]amino]acetic acid
CID 82498408
2-(2-methyl-3H-benzimidazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 110772537
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid (CID 116927206) is 4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid is Cc1nc2ccc(Cc3ccc(C(=O)O)cc3)cc2[nH]1.
What is the InChIKey of 4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid?
The InChIKey is DBPQXJNIMONFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-10-17-14-7-4-12(9-15(14)18-10)8-11-2-5-13(6-3-11)16(19)20/h2-7,9H,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid?
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid has a molecular weight of 266.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid is sourced from PubChem (CID 116927206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).