3-methyl-1-(3-nitrophenyl)urea

• ChemBase ID: 253809
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: [N+](=O)(c1cc(NC(=O)NC)ccc1)[O-]
• Canonical SMILES: CNC(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O3/c1-9-8(12)10-6-3-2-4-7(5-6)11(13)14/h2-5H,1H3,(H2,9,10,12)
• InChIKey: VAKORNMFQJLMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00024337
• PubChem SID: 164309719
• PubChem CID: 5141659

CALCULATED PROPERTIES

• Acid pKa: 12.918099
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0410709
• LogD (pH = 7.4): 1.0410696
• Log P: 1.0410709
• Molar Refractivity: 51.8191 cm^3
• Polarizability: 18.293926 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%