3-cyclopropyl-1-(3-nitrophenyl)urea

• ChemBase ID: 254103
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: [N+](=O)(c1cc(NC(=O)NC2CC2)ccc1)[O-]
• Canonical SMILES: O=C(Nc1cccc(c1)[N+](=O)[O-])NC1CC1
• InChI: InChI=1S/C10H11N3O3/c14-10(11-7-4-5-7)12-8-2-1-3-9(6-8)13(15)16/h1-3,6-7H,4-5H2,(H2,11,12,14)
• InChIKey: UHEYQOOFVUXABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-(3-nitrophenyl)urea
• IUPAC Traditional name: 3-cyclopropyl-1-(3-nitrophenyl)urea
• Synonyms: N-cyclopropyl-N'-(3-nitrophenyl)urea

Database IDs

• MDL Number: MFCD06106005
• PubChem SID: 164310013
• PubChem CID: 16383951

CALCULATED PROPERTIES

• Acid pKa: 12.875622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5066354
• LogD (pH = 7.4): 1.5066341
• Log P: 1.5066354
• Molar Refractivity: 59.0303 cm^3
• Polarizability: 21.233076 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.846

Product Information

• Purity: 95%