2-chloro-N-{3-[N'-(2-chloroacetyl)hydrazinecarbonyl]-5-nitrophenyl}acetamide

• ChemBase ID: 233070
• Molecular Formular: C11H10Cl2N4O5
• Molecular Mass: 349.1269
• Monoisotopic Mass: 348.0028248
• SMILES: [N+](=O)(c1cc(NC(=O)CCl)cc(C(=O)NNC(=O)CCl)c1)[O-]
• Canonical SMILES: ClCC(=O)NNC(=O)c1cc(NC(=O)CCl)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H10Cl2N4O5/c12-4-9(18)14-7-1-6(2-8(3-7)17(21)22)11(20)16-15-10(19)5-13/h1-3H,4-5H2,(H,14,18)(H,15,19)(H,16,20)
• InChIKey: RQLDNMUVYZWQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-[N'-(2-chloroacetyl)hydrazinecarbonyl]-5-nitrophenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{3-[N'-(2-chloroacetyl)hydrazinecarbonyl]-5-nitrophenyl}acetamide
• Synonyms: 2-chloro-N-(3-{[2-(chloroacetyl)hydrazino]carbonyl}-5-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD06654986
• PubChem SID: 164288980
• PubChem CID: 3865891

CALCULATED PROPERTIES

• Acid pKa: 6.645726
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.46035543
• LogD (pH = 7.4): -0.12103504
• Log P: 0.4868189
• Molar Refractivity: 79.6964 cm^3
• Polarizability: 28.89406 Å^3
• Polar Surface Area: 133.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.084

Product Information

• Purity: 95%