5,6,7-trichloro-4-methyl-8-nitro-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 81775
• Molecular Formular: C9H7Cl3N2O3
• Molecular Mass: 297.52248
• Monoisotopic Mass: 295.95222513
• SMILES: [N+](=O)(c1c2c(c(c(c1Cl)Cl)Cl)N(C)CCO2)[O-]
• Canonical SMILES: CN1CCOc2c1c(Cl)c(Cl)c(c2[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H7Cl3N2O3/c1-13-2-3-17-9-7(13)5(11)4(10)6(12)8(9)14(15)16/h2-3H2,1H3
• InChIKey: QKFFNTZKPMIOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trichloro-4-methyl-8-nitro-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 5,6,7-trichloro-4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazine
• Synonyms: 5,6,7-trichloro-4-methyl-8-nitro-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD02089672
• PubChem SID: 162068894
• PubChem CID: 2777744

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5042117
• LogD (pH = 7.4): 3.5042117
• Log P: 3.5042117
• Molar Refractivity: 66.7199 cm^3
• Polarizability: 24.8384 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true