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

• ChemBase ID: 84018
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N(C1=C(NC2CCCCC2)C(=O)C1=O)C1CCCCC1
• Canonical SMILES: O=C1C(=C(C1=O)NC1CCCCC1)NC1CCCCC1
• InChI: InChI=1S/C16H24N2O2/c19-15-13(17-11-7-3-1-4-8-11)14(16(15)20)18-12-9-5-2-6-10-12/h11-12,17-18H,1-10H2
• InChIKey: MNDWDTRUCYOTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100749-12-0
• MDL Number: MFCD00179349
• PubChem SID: 162071134
• PubChem CID: 2781298

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9533012
• LogD (pH = 7.4): 2.9533012
• Log P: 2.9533012
• Molar Refractivity: 79.6878 cm^3
• Polarizability: 30.191677 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true