3-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea

• ChemBase ID: 129197
• Molecular Formular: C13H12N4O3
• Molecular Mass: 272.25938
• Monoisotopic Mass: 272.09094026
• SMILES: [O-][N+](=O)c1ccc(cc1)NC(=O)NCc1cccnc1
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])NCc1cccnc1
• InChI: InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18)
• InChIKey: CLKZWXHKFXZIMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)urea
• IUPAC Traditional name: pyrinuron
• Synonyms: Pyriminil; Vacor; Pyrinuron

Database IDs

• CAS Number: 53558-25-1
• PubChem SID: 162223494
• PubChem CID: 40813
• Chemspider ID: 37276
• Wikipedia Title: Pyrinuron

CALCULATED PROPERTIES

• Acid pKa: 12.7535095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4753773
• LogD (pH = 7.4): 1.5468568
• Log P: 1.5478716
• Molar Refractivity: 74.2748 cm^3
• Polarizability: 26.939558 Å^3
• Polar Surface Area: 99.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Main Hazard: Toxic