6-pentyl-1,3-diazinane-2,4-dione

• ChemBase ID: 189398
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: N1C(=O)NC(CC1=O)CCCCC
• Canonical SMILES: CCCCCC1CC(=O)NC(=O)N1
• InChI: InChI=1S/C9H16N2O2/c1-2-3-4-5-7-6-8(12)11-9(13)10-7/h7H,2-6H2,1H3,(H2,10,11,12,13)
• InChIKey: COAIJFYBVHDGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-pentyl-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 6-pentyl-1,3-diazinane-2,4-dione

Database IDs

• PubChem SID: 164245308
• PubChem CID: 3586212

CALCULATED PROPERTIES

• Acid pKa: 11.724312
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0595955
• LogD (pH = 7.4): 1.0595753
• Log P: 1.0595957
• Molar Refractivity: 48.4913 cm^3
• Polarizability: 19.027044 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds