3-(3,5-dimethylbenzoyl)pyridine

• ChemBase ID: 271262
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: c1(C(=O)c2cnccc2)cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)c1cccnc1
• InChI: InChI=1S/C14H13NO/c1-10-6-11(2)8-13(7-10)14(16)12-4-3-5-15-9-12/h3-9H,1-2H3
• InChIKey: BWPJGEGIXTWCQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylbenzoyl)pyridine
• IUPAC Traditional name: 3-(3,5-dimethylbenzoyl)pyridine
• Synonyms: 3-[(3,5-dimethylphenyl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD12806380
• PubChem SID: 164327172
• PubChem CID: 49762281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2351983
• LogD (pH = 7.4): 3.2416856
• Log P: 3.2417693
• Molar Refractivity: 64.559 cm^3
• Polarizability: 24.628292 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.077

Product Information

• Purity: 95%