(cyanomethyl)urea

• ChemBase ID: 240335
• Molecular Formular: C3H5N3O
• Molecular Mass: 99.0913
• Monoisotopic Mass: 99.0432618
• SMILES: C(=O)(NCC#N)N
• Canonical SMILES: NC(=O)NCC#N
• InChI: InChI=1S/C3H5N3O/c4-1-2-6-3(5)7/h2H2,(H3,5,6,7)
• InChIKey: OYJHKYGWYYYRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyanomethyl)urea
• IUPAC Traditional name: cyanomethylurea
• Synonyms: (cyanomethyl)urea

Database IDs

• MDL Number: MFCD03093030
• PubChem SID: 164296245
• PubChem CID: 80065

CALCULATED PROPERTIES

• Acid pKa: 10.100963
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6042334
• LogD (pH = 7.4): -1.6048415
• Log P: -1.6042256
• Molar Refractivity: 23.1032 cm^3
• Polarizability: 8.564978 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.817

Product Information

• Purity: 95%