5-(4-methoxyphenyl)-3-oxopentanenitrile

• ChemBase ID: 271813
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N#CCC(=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCC(=O)CC#N
• InChI: InChI=1S/C12H13NO2/c1-15-12-6-3-10(4-7-12)2-5-11(14)8-9-13/h3-4,6-7H,2,5,8H2,1H3
• InChIKey: DBZKOZMRIVQPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-3-oxopentanenitrile
• IUPAC Traditional name: 5-(4-methoxyphenyl)-3-oxopentanenitrile
• Synonyms: 5-(4-methoxyphenyl)-3-oxopentanenitrile

Database IDs

• MDL Number: MFCD11187382
• PubChem SID: 164327723
• PubChem CID: 28905623

CALCULATED PROPERTIES

• Acid pKa: 7.912209
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1760182
• LogD (pH = 7.4): 2.0613937
• Log P: 2.1776943
• Molar Refractivity: 57.3043 cm^3
• Polarizability: 21.965652 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.186

Product Information

• Purity: 95%