2,2-dichloro-N'-(4-nitrobenzoyl)acetohydrazide

• ChemBase ID: 36982
• Molecular Formular: C9H7Cl2N3O4
• Molecular Mass: 292.07558
• Monoisotopic Mass: 290.98136108
• SMILES: c1c(ccc(c1)C(=O)NNC(=O)C(Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: ClC(C(=O)NNC(=O)c1ccc(cc1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H7Cl2N3O4/c10-7(11)9(16)13-12-8(15)5-1-3-6(4-2-5)14(17)18/h1-4,7H,(H,12,15)(H,13,16)
• InChIKey: XIERRIXACLURBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-N'-(4-nitrobenzoyl)acetohydrazide
• IUPAC Traditional name: 2,2-dichloro-N'-(4-nitrobenzoyl)acetohydrazide
• Synonyms: N'-(Dichloroacetyl)-4-nitrobenzohydrazide

Database IDs

• MDL Number: MFCD01215549
• PubChem SID: 161000289
• PubChem CID: 3339000

CALCULATED PROPERTIES

• Acid pKa: 4.610896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7890599
• LogD (pH = 7.4): 0.5184449
• Log P: 1.4559493
• Molar Refractivity: 65.3028 cm^3
• Polarizability: 23.955719 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false