3-(furan-2-ylmethyl)-1-(4-nitrophenyl)urea

• ChemBase ID: 253774
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: [N+](=O)(c1ccc(NC(=O)NCc2occc2)cc1)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])NCc1ccco1
• InChI: InChI=1S/C12H11N3O4/c16-12(13-8-11-2-1-7-19-11)14-9-3-5-10(6-4-9)15(17)18/h1-7H,8H2,(H2,13,14,16)
• InChIKey: NVNKQKPUEKQJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylmethyl)-1-(4-nitrophenyl)urea
• IUPAC Traditional name: 3-(furan-2-ylmethyl)-1-(4-nitrophenyl)urea
• Synonyms: N-(2-furylmethyl)-N'-(4-nitrophenyl)urea

Database IDs

• MDL Number: MFCD00020953
• PubChem SID: 164309684
• PubChem CID: 239710

CALCULATED PROPERTIES

• Acid pKa: 12.742641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8257906
• LogD (pH = 7.4): 1.8257887
• Log P: 1.8257906
• Molar Refractivity: 68.8226 cm^3
• Polarizability: 24.75739 Å^3
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.436

Product Information

• Purity: 95%