3-(isocyanatomethyl)-1,3-diazinane-2,4-dione

• ChemBase ID: 239329
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: N1(C(=O)NCCC1=O)CN=C=O
• Canonical SMILES: O=C=NCN1C(=O)CCNC1=O
• InChI: InChI=1S/C6H7N3O3/c10-4-7-3-9-5(11)1-2-8-6(9)12/h1-3H2,(H,8,12)
• InChIKey: VDYNOGNSJXTLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isocyanatomethyl)-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-(isocyanatomethyl)-1,3-diazinane-2,4-dione
• Synonyms: 3-(isocyanatomethyl)-1,3-diazinane-2,4-dione

Database IDs

• MDL Number: MFCD11934276
• PubChem SID: 164295239
• PubChem CID: 39234933

CALCULATED PROPERTIES

• Acid pKa: 12.370148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0935752
• LogD (pH = 7.4): -1.0935798
• Log P: -1.0935752
• Molar Refractivity: 36.8209 cm^3
• Polarizability: 14.206684 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.673

Product Information

• Purity: 95%