2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetonitrile

• ChemBase ID: 88595
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: O1CC(=O)N(c2c1cccc2)CC#N
• Canonical SMILES: N#CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C10H8N2O2/c11-5-6-12-8-3-1-2-4-9(8)14-7-10(12)13/h1-4H,6-7H2
• InChIKey: GIAYQAAXNNMIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(3-oxo-2H-1,4-benzoxazin-4-yl)acetonitrile
• Synonyms: 4-(Cyanomethyl)-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD00268751
• PubChem SID: 162075518
• PubChem CID: 2735864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15461218
• LogD (pH = 7.4): 0.15461218
• Log P: 0.15461218
• Molar Refractivity: 49.0049 cm^3
• Polarizability: 18.70748 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant