2,3,3-trichloro-N'-(3-nitrobenzoyl)prop-2-enehydrazide

• ChemBase ID: 86303
• Molecular Formular: C10H6Cl3N3O4
• Molecular Mass: 338.53134
• Monoisotopic Mass: 336.94238873
• SMILES: [N+](=O)(c1cccc(c1)C(=O)NNC(=O)C(=C(Cl)Cl)Cl)[O-]
• Canonical SMILES: ClC(=C(C(=O)NNC(=O)c1cccc(c1)[N+](=O)[O-])Cl)Cl
• InChI: InChI=1S/C10H6Cl3N3O4/c11-7(8(12)13)10(18)15-14-9(17)5-2-1-3-6(4-5)16(19)20/h1-4H,(H,14,17)(H,15,18)
• InChIKey: LKJFYTJCKNKGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N'-(3-nitrobenzoyl)prop-2-enehydrazide
• IUPAC Traditional name: 2,3,3-trichloro-N'-(3-nitrobenzoyl)prop-2-enehydrazide
• Synonyms: 3-nitro-N'-(2,3,3-trichloroallanoyl)benzohydrazide

Database IDs

• MDL Number: MFCD01934673
• PubChem SID: 162073419
• PubChem CID: 3251940

CALCULATED PROPERTIES

• Acid pKa: 4.0722704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.238161
• LogD (pH = 7.4): 1.1326329
• Log P: 2.0739946
• Molar Refractivity: 85.1656 cm^3
• Polarizability: 27.491468 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true