benzene-1,4-dicarbonyl dicyanide

• ChemBase ID: 112237
• Molecular Formular: C10H4N2O2
• Molecular Mass: 184.15096
• Monoisotopic Mass: 184.02727738
• SMILES: O=C(C#N)c1ccc(cc1)C(=O)C#N
• Canonical SMILES: N#CC(=O)c1ccc(cc1)C(=O)C#N
• InChI: InChI=1S/C10H4N2O2/c11-5-9(13)7-1-2-8(4-3-7)10(14)6-12/h1-4H
• InChIKey: DSEYQDSKEUBYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,4-dicarbonyl dicyanide
• IUPAC Traditional name: benzene-1,4-dicarbonyl dicyanide
• Synonyms: 1,4-DI(CYANOACETYL)BENZENE

Database IDs

• PubChem SID: 162106721
• PubChem CID: 12743454

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4569602
• LogD (pH = 7.4): 1.4569602
• Log P: 1.4569602
• Molar Refractivity: 48.412 cm^3
• Polarizability: 17.516605 Å^3
• Polar Surface Area: 81.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223083

MP Biomedicals Rare Chemical collection