6-isocyano-3,4-dihydro-2H-1,3-benzoxazin-4-one

• ChemBase ID: 77407
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: O1c2c(cc(cc2)[N+]#[C-])C(=O)NC1
• Canonical SMILES: [C-]#[N+]c1ccc2c(c1)C(=O)NCO2
• InChI: InChI=1S/C9H6N2O2/c1-10-6-2-3-8-7(4-6)9(12)11-5-13-8/h2-4H,5H2,(H,11,12)
• InChIKey: OMXNFSFDSWCWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-isocyano-3,4-dihydro-2H-1,3-benzoxazin-4-one
• IUPAC Traditional name: 6-isocyano-2,3-dihydro-1,3-benzoxazin-4-one
• Synonyms: 2,3-Dihydro-6-isocyanobenzo[e][1,3]oxazin-4-one

Database IDs

• MDL Number: MFCD09864852
• PubChem SID: 162042280
• PubChem CID: 44118625

CALCULATED PROPERTIES

• Acid pKa: 11.637633
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4452298
• LogD (pH = 7.4): -1.4452517
• Log P: -1.4452294
• Molar Refractivity: 53.2182 cm^3
• Polarizability: 17.131163 Å^3
• Polar Surface Area: 42.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant