4-(3,3-dimethyl-2-oxoazetidin-1-yl)benzonitrile

• ChemBase ID: 42585
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: N1(C(=O)C(C1)(C)C)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C1=O)(C)C
• InChI: InChI=1S/C12H12N2O/c1-12(2)8-14(11(12)15)10-5-3-9(7-13)4-6-10/h3-6H,8H2,1-2H3
• InChIKey: VFGGWQZAEJLDRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,3-dimethyl-2-oxoazetidin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(3,3-dimethyl-2-oxoazetidin-1-yl)benzonitrile
• Synonyms: 4-(3,3-Dimethyl-2-oxo-1-azetanyl)-benzenecarbonitrile; 4-(3,3-dimethyl-2-oxo-1-azetanyl)benzenecarbonitrile

Database IDs

• MDL Number: MFCD00793440
• PubChem SID: 162047348
• PubChem CID: 2764504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9684608
• LogD (pH = 7.4): 1.9684608
• Log P: 1.9684608
• Molar Refractivity: 56.9743 cm^3
• Polarizability: 21.829784 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%