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

• ChemBase ID: 118340
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: [N+](=O)(c1cc2NC(=O)C(COc2cc1)(C)C)[O-]
• Canonical SMILES: O=C1Nc2cc(ccc2OCC1(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O4/c1-11(2)6-17-9-4-3-7(13(15)16)5-8(9)12-10(11)14/h3-5H,6H2,1-2H3,(H,12,14)
• InChIKey: FOMIYORDGVQVOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11987076
• PubChem SID: 162102593
• PubChem CID: 44116858

CALCULATED PROPERTIES

• Acid pKa: 11.862692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0306113
• LogD (pH = 7.4): 2.0305972
• Log P: 2.0306115
• Molar Refractivity: 61.9247 cm^3
• Polarizability: 22.62632 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.459

Product Information

• Purity: 95+%