4,5-bis(morpholin-4-yl)cyclohexa-3,5-diene-1,2-dione

• ChemBase ID: 57811
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C1(=CC(=O)C(=O)C=C1N1CCOCC1)N1CCOCC1
• Canonical SMILES: O=C1C=C(N2CCOCC2)C(=CC1=O)N1CCOCC1
• InChI: InChI=1S/C14H18N2O4/c17-13-9-11(15-1-5-19-6-2-15)12(10-14(13)18)16-3-7-20-8-4-16/h9-10H,1-8H2
• InChIKey: CBOGDPVZDITNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-bis(morpholin-4-yl)cyclohexa-3,5-diene-1,2-dione
• IUPAC Traditional name: 4,5-bis(morpholin-4-yl)cyclohexa-3,5-diene-1,2-dione
• Synonyms: 4,5-Dimorpholin-4-ylbenzo-1,2-quinone

Database IDs

• MDL Number: MFCD01366762
• PubChem SID: 162062574
• PubChem CID: 253742

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.09524567
• LogD (pH = 7.4): -0.09333207
• Log P: -0.093307614
• Molar Refractivity: 76.5662 cm^3
• Polarizability: 27.717205 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false