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

• ChemBase ID: 84014
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: O=C1C(=C(C1=O)NCCC)NCCC
• Canonical SMILES: CCCNC1=C(NCCC)C(=O)C1=O
• InChI: InChI=1S/C10H16N2O2/c1-3-5-11-7-8(12-6-4-2)10(14)9(7)13/h11-12H,3-6H2,1-2H3
• InChIKey: UTZZNRIBRJQNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175204-26-9
• MDL Number: MFCD00176857
• PubChem SID: 162071130
• PubChem CID: 2781289

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1134208
• LogD (pH = 7.4): 1.1134208
• Log P: 1.1134208
• Molar Refractivity: 56.2046 cm^3
• Polarizability: 20.613222 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true