3-(2-cyanoacetyl)-1-(2-methylpropyl)urea

• ChemBase ID: 165138
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: CC(CNC(=O)NC(=O)CC#N)C
• Canonical SMILES: N#CCC(=O)NC(=O)NCC(C)C
• InChI: InChI=1S/C8H13N3O2/c1-6(2)5-10-8(13)11-7(12)3-4-9/h6H,3,5H2,1-2H3,(H2,10,11,12,13)
• InChIKey: TVGNFMQFABXFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-cyanoacetyl)-1-(2-methylpropyl)urea
• IUPAC Traditional name: 3-(2-cyanoacetyl)-1-(2-methylpropyl)urea
• Synonyms: 2-Cyano-N-[[(2-methylpropyl)amino]carbonyl]acetamide; N-Cyanoacetyl-N'-isobutylurea

Database IDs

• CAS Number: 59341-75-2
• PubChem SID: 162259271
• PubChem CID: 4345692

CALCULATED PROPERTIES

• Acid pKa: 7.2466836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03524311
• LogD (pH = 7.4): -0.33962083
• Log P: 0.042930998
• Molar Refractivity: 46.6728 cm^3
• Polarizability: 17.801693 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Hot Water; Methanol
• Apperance: White Crystals
• Melting Point: 148-150°C