1-(3-nitrophenyl)-3-(prop-2-yn-1-yl)urea

• ChemBase ID: 262730
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: [N+](=O)(c1cc(NC(=O)NCC#C)ccc1)[O-]
• Canonical SMILES: C#CCNC(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O3/c1-2-6-11-10(14)12-8-4-3-5-9(7-8)13(15)16/h1,3-5,7H,6H2,(H2,11,12,14)
• InChIKey: UMPRMLIUSKAAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)-3-(prop-2-yn-1-yl)urea
• IUPAC Traditional name: 1-(3-nitrophenyl)-3-(prop-2-yn-1-yl)urea
• Synonyms: 1-(3-nitrophenyl)-3-prop-2-yn-1-ylurea

Database IDs

• MDL Number: MFCD09311878
• PubChem SID: 164318640
• PubChem CID: 17419077

CALCULATED PROPERTIES

• Acid pKa: 12.822915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.269154
• LogD (pH = 7.4): 1.2691524
• Log P: 1.269154
• Molar Refractivity: 59.3993 cm^3
• Polarizability: 20.86328 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%