bis(methylamino)cyclobut-3-ene-1,2-dione

• ChemBase ID: 84031
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: O=C1C(=C(C1=O)NC)NC
• Canonical SMILES: CNC1=C(NC)C(=O)C1=O
• InChI: InChI=1S/C6H8N2O2/c1-7-3-4(8-2)6(10)5(3)9/h7-8H,1-2H3
• InChIKey: FOGOBMREAIKYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(methylamino)cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: bis(methylamino)cyclobut-3-ene-1,2-dione
• Synonyms: 3,4-di(methylamino)cyclobut-3-ene-1,2-dione

Database IDs

• MDL Number: MFCD00154275
• PubChem SID: 162071147
• PubChem CID: 2781330

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.64523983
• LogD (pH = 7.4): -0.64523983
• Log P: -0.64523983
• Molar Refractivity: 37.6594 cm^3
• Polarizability: 13.29664 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true