7-nitro-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one

• ChemBase ID: 118338
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: c12C(=O)NCCOc2ccc([N+](=O)[O-])c1
• Canonical SMILES: O=C1NCCOc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O4/c12-9-7-5-6(11(13)14)1-2-8(7)15-4-3-10-9/h1-2,5H,3-4H2,(H,10,12)
• InChIKey: QKXGFMXLKHZJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one
• IUPAC Traditional name: 7-nitro-3,4-dihydro-2H-1,4-benzoxazepin-5-one
• Synonyms: 7-nitro-3,4-dihydro-1,4-benzoxazepin-5(2H)-one

Database IDs

• MDL Number: MFCD11987062
• PubChem SID: 162102569
• PubChem CID: 18387471

CALCULATED PROPERTIES

• Acid pKa: 13.040816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6583501
• LogD (pH = 7.4): 0.6583493
• Log P: 0.65835017
• Molar Refractivity: 51.852 cm^3
• Polarizability: 18.795359 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.779

Product Information

• Purity: 95+%