3-(4-chloro-3-nitrophenyl)-1-(piperidin-1-yl)urea

• ChemBase ID: 83095
• Molecular Formular: C12H15ClN4O3
• Molecular Mass: 298.7255
• Monoisotopic Mass: 298.08326804
• SMILES: [N+](=O)(c1cc(ccc1Cl)NC(=O)NN1CCCCC1)[O-]
• Canonical SMILES: O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)NN1CCCCC1
• InChI: InChI=1S/C12H15ClN4O3/c13-10-5-4-9(8-11(10)17(19)20)14-12(18)15-16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H2,14,15,18)
• InChIKey: IAQQVAFTVLSRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-nitrophenyl)-1-(piperidin-1-yl)urea
• IUPAC Traditional name: 3-(4-chloro-3-nitrophenyl)-1-(piperidin-1-yl)urea
• Synonyms: N-(4-chloro-3-nitrophenyl)-N'-piperidinourea

Database IDs

• MDL Number: MFCD00126424
• PubChem SID: 162070214
• PubChem CID: 2779586

CALCULATED PROPERTIES

• Acid pKa: 12.315682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1410594
• LogD (pH = 7.4): 2.1410947
• Log P: 2.1411002
• Molar Refractivity: 76.9626 cm^3
• Polarizability: 28.286509 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true