3-phenyl-1,3-diazinane-2,4-dione

• ChemBase ID: 269373
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N1(C(=O)NCCC1=O)c1ccccc1
• Canonical SMILES: O=C1CCNC(=O)N1c1ccccc1
• InChI: InChI=1S/C10H10N2O2/c13-9-6-7-11-10(14)12(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)
• InChIKey: QNWUGUUWSTVMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-phenyl-1,3-diazinane-2,4-dione
• Synonyms: 3-phenyl-1,3-diazinane-2,4-dione

Database IDs

• MDL Number: MFCD12137761
• PubChem SID: 164325283
• PubChem CID: 13068935

CALCULATED PROPERTIES

• Acid pKa: 15.417711
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66842675
• LogD (pH = 7.4): 0.66842675
• Log P: 0.6684268
• Molar Refractivity: 50.4198 cm^3
• Polarizability: 19.382065 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.543

Product Information

• Purity: 95%