N'-(1-chloropropan-2-ylidene)methoxycarbohydrazide

• ChemBase ID: 148701
• Molecular Formular: C5H9ClN2O2
• Molecular Mass: 164.59016
• Monoisotopic Mass: 164.03525522
• SMILES: C/C(=N\NC(=O)OC)/CCl
• Canonical SMILES: COC(=O)N/N=C(/CCl)\C
• InChI: InChI=1S/C5H9ClN2O2/c1-4(3-6)7-8-5(9)10-2/h3H2,1-2H3,(H,8,9)
• InChIKey: LCGQSEGTIXIWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(1-chloropropan-2-ylidene)methoxycarbohydrazide
• IUPAC Traditional name: N'-(1-chloropropan-2-ylidene)methoxycarbohydrazide
• Synonyms: Methyl (2-chloro-1-methylethylidene)hydrazinecarboxylate; (2-氯-1-甲基亚乙基)肼羧酸甲酯

Database IDs

• CAS Number: 103517-77-7
• MDL Number: MFCD00075552
• PubChem SID: 162242876
• PubChem CID: 6257036

CALCULATED PROPERTIES

• Acid pKa: 10.67005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68612224
• LogD (pH = 7.4): 0.6859203
• Log P: 0.6861269
• Molar Refractivity: 37.4946 cm^3
• Polarizability: 14.544646 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H9ClN2O2