bis(1-methylhydrazin-1-yl)cyclobut-3-ene-1,2-dione

• ChemBase ID: 87683
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: N(C1=C(N(N)C)C(=O)C1=O)(C)N
• Canonical SMILES: CN(C1=C(C(=O)C1=O)N(N)C)N
• InChI: InChI=1S/C6H10N4O2/c1-9(7)3-4(10(2)8)6(12)5(3)11/h7-8H2,1-2H3
• InChIKey: XXUGJMGVSIRHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-methylhydrazin-1-yl)cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: bis(1-methylhydrazin-1-yl)cyclobut-3-ene-1,2-dione
• Synonyms: 3,4-Bis(1-methylhydrazino)cyclobut-3-ene-1,2-dione 95+%

Database IDs

• CAS Number: 50376-99-3
• MDL Number: MFCD00174257
• PubChem SID: 162074723
• PubChem CID: 2735524

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0676775
• LogD (pH = 7.4): -1.9964736
• Log P: -1.9955232
• Molar Refractivity: 46.6276 cm^3
• Polarizability: 16.166275 Å^3
• Polar Surface Area: 92.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-202°C

Safety Information

• Storage Warning: Irritant