(3-nitrobenzoyl)urea

• ChemBase ID: 110782
• Molecular Formular: C8H7N3O4
• Molecular Mass: 209.15888
• Monoisotopic Mass: 209.04365572
• SMILES: NC(=O)NC(=O)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: NC(=O)NC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O4/c9-8(13)10-7(12)5-2-1-3-6(4-5)11(14)15/h1-4H,(H3,9,10,12,13)
• InChIKey: QKQRYUWLAKVQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitrobenzoyl)urea
• IUPAC Traditional name: 3-nitrobenzoylurea
• Synonyms: m-NITROBENZOYLUREA

Database IDs

• CAS Number: 6971-48-8
• PubChem SID: 162095909
• PubChem CID: 248911

CALCULATED PROPERTIES

• Acid pKa: 10.750005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41893038
• LogD (pH = 7.4): 0.41874126
• Log P: 0.41893306
• Molar Refractivity: 50.7037 cm^3
• Polarizability: 18.264236 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216298

MP Biomedicals Rare Chemical collection