3-[(3,6-dioxocyclohexa-1,4-dien-1-yl)(phenyl)amino]propanenitrile

• ChemBase ID: 54771
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: C1(=CC(=O)C=CC1=O)N(c1ccccc1)CCC#N
• Canonical SMILES: N#CCCN(C1=CC(=O)C=CC1=O)c1ccccc1
• InChI: InChI=1S/C15H12N2O2/c16-9-4-10-17(12-5-2-1-3-6-12)14-11-13(18)7-8-15(14)19/h1-3,5-8,11H,4,10H2
• InChIKey: SMESDIYEFMCACW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,6-dioxocyclohexa-1,4-dien-1-yl)(phenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(3,6-dioxocyclohexa-1,4-dien-1-yl)(phenyl)amino]propanenitrile
• Synonyms: 3-[(3,6-Dioxo-1,4-cyclohexadien-1-yl)(phenyl)-amino]propanenitrile

Database IDs

• CAS Number: 33253-67-7
• MDL Number: MFCD18800403
• PubChem SID: 162059534
• PubChem CID: 50938272

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3479686
• LogD (pH = 7.4): 2.3479686
• Log P: 2.3479686
• Molar Refractivity: 74.9848 cm^3
• Polarizability: 26.814434 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false