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

• ChemBase ID: 253775
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: [N+](=O)(c1ccc(NC(=O)NCC2OCCC2)cc1)[O-]
• Canonical SMILES: O=C(Nc1ccc(cc1)[N+](=O)[O-])NCC1CCCO1
• InChI: InChI=1S/C12H15N3O4/c16-12(13-8-11-2-1-7-19-11)14-9-3-5-10(6-4-9)15(17)18/h3-6,11H,1-2,7-8H2,(H2,13,14,16)
• InChIKey: HBCMTQIGRGIELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07044883
• PubChem SID: 164309685
• PubChem CID: 17480858

CALCULATED PROPERTIES

• Acid pKa: 12.76878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4596599
• LogD (pH = 7.4): 1.4596581
• Log P: 1.4596599
• Molar Refractivity: 70.0738 cm^3
• Polarizability: 25.625832 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.078

Product Information

• Purity: 95%