2-chloro-N'-propanoylacetohydrazide

• ChemBase ID: 53600
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: C(=O)(NNC(=O)CC)CCl
• Canonical SMILES: CCC(=O)NNC(=O)CCl
• InChI: InChI=1S/C5H9ClN2O2/c1-2-4(9)7-8-5(10)3-6/h2-3H2,1H3,(H,7,9)(H,8,10)
• InChIKey: PTLXOIUYPYJEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-propanoylacetohydrazide
• IUPAC Traditional name: 2-chloro-N'-propanoylacetohydrazide
• Synonyms: N'-(2-Chloroacetyl)propanohydrazide

Database IDs

• MDL Number: MFCD15146445
• PubChem SID: 162058363
• PubChem CID: 46318318

CALCULATED PROPERTIES

• Acid pKa: 7.936381
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3832639
• LogD (pH = 7.4): -0.47858325
• Log P: -0.38185805
• Molar Refractivity: 36.7119 cm^3
• Polarizability: 14.35534 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false