5-methyl-2-(pyridin-3-ylmethyl)benzoic acid

C14H13NO2 — CID 104736791

IUPAC5-methyl-2-(pyridin-3-ylmethyl)benzoic acid
SMILESCc1ccc(Cc2cccnc2)c(C(=O)O)c1
InChIInChI=1S/C14H13NO2/c1-10-4-5-12(13(7-10)14(16)17)8-11-3-2-6-15-9-11/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyAMCRKNWZHNLIIR-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.68
Rot. Bonds3

About 5-methyl-2-(pyridin-3-ylmethyl)benzoic acid

5-methyl-2-(pyridin-3-ylmethyl)benzoic acid (PubChem CID 104736791) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 5-methyl-2-(pyridin-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(pyridin-3-ylmethyl)benzoic acid
PubChem CID104736791
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name5-methyl-2-(pyridin-3-ylmethyl)benzoic acid
SMILESCc1ccc(Cc2cccnc2)c(C(=O)O)c1
InChIInChI=1S/C14H13NO2/c1-10-4-5-12(13(7-10)14(16)17)8-11-3-2-6-15-9-11/h2-7,9H,8H2,1H3,(H,16,17)
InChIKeyAMCRKNWZHNLIIR-UHFFFAOYSA-N
XLogP2.68
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-methyl-3-methylsulfonyl-4-(pyridin-3-ylmethyl)benzoic acid
CID 174302871
1-(2-fluoro-4-methylphenyl)-2-pyridin-3-ylethanone
CID 115799155
5-methyl-2-(3-pyridin-3-ylpropanoylamino)benzoic acid
CID 43359065
5-methyl-2-(pyridin-2-ylmethyl)benzoic acid
CID 81111725
5-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)methyl]benzoic acid
CID 58415904
5-methyl-2-[[6-(2,3,6-trifluorophenyl)-3-pyridinyl]methyl]benzoic acid
CID 58415794
4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 166202894
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
2-fluoro-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 62509197
N-[[4-methyl-2-(pyridin-3-ylmethyl)phenyl]methyl]cyclopropanamine
CID 104736915

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(pyridin-3-ylmethyl)benzoic acid?
The IUPAC name of 5-methyl-2-(pyridin-3-ylmethyl)benzoic acid (CID 104736791) is 5-methyl-2-(pyridin-3-ylmethyl)benzoic acid.
What is the SMILES notation for 5-methyl-2-(pyridin-3-ylmethyl)benzoic acid?
The canonical SMILES for 5-methyl-2-(pyridin-3-ylmethyl)benzoic acid is Cc1ccc(Cc2cccnc2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(pyridin-3-ylmethyl)benzoic acid?
The InChIKey is AMCRKNWZHNLIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10-4-5-12(13(7-10)14(16)17)8-11-3-2-6-15-9-11/h2-7,9H,8H2,1H3,(H,16,17).
What are the key properties of 5-methyl-2-(pyridin-3-ylmethyl)benzoic acid?
5-methyl-2-(pyridin-3-ylmethyl)benzoic acid has a molecular weight of 227.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(pyridin-3-ylmethyl)benzoic acid is sourced from PubChem (CID 104736791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).