2-chloro-N-(7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase ID: 252360
• Molecular Formular: C10H8ClN3O5
• Molecular Mass: 285.64062
• Monoisotopic Mass: 285.01524805
• SMILES: c1([N+](=O)[O-])c(cc2NC(=O)COc2c1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc2NC(=O)COc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C10H8ClN3O5/c11-3-9(15)12-5-1-6-8(2-7(5)14(17)18)19-4-10(16)13-6/h1-2H,3-4H2,(H,12,15)(H,13,16)
• InChIKey: OJQTZSVKBZTSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(7-nitro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• Synonyms: 2-chloro-N-(7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

Database IDs

• MDL Number: MFCD18838613
• PubChem SID: 164308270
• PubChem CID: 54592426

CALCULATED PROPERTIES

• Acid pKa: 10.929097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46965078
• LogD (pH = 7.4): 0.46953028
• Log P: 0.4696523
• Molar Refractivity: 67.766 cm^3
• Polarizability: 24.053663 Å^3
• Polar Surface Area: 113.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.446

Product Information

• Purity: 95%