1-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1H-inden-2-yl)urea

• ChemBase ID: 82982
• Molecular Formular: C16H14ClN3O3
• Molecular Mass: 331.75366
• Monoisotopic Mass: 331.072369
• SMILES: [N+](=O)(c1cc(ccc1Cl)NC(=O)NC1Cc2ccccc2C1)[O-]
• Canonical SMILES: O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H14ClN3O3/c17-14-6-5-12(9-15(14)20(22)23)18-16(21)19-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H2,18,19,21)
• InChIKey: CHZDSUFBHRQSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1H-inden-2-yl)urea
• IUPAC Traditional name: 1-(4-chloro-3-nitrophenyl)-3-(2,3-dihydro-1H-inden-2-yl)urea
• Synonyms: N-(4-chloro-3-nitrophenyl)-N'-(2,3-dihydro-1H-inden-2-yl)urea

Database IDs

• MDL Number: MFCD01570647
• PubChem SID: 162070101
• PubChem CID: 2779408

CALCULATED PROPERTIES

• Acid pKa: 12.953425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7579055
• LogD (pH = 7.4): 3.7579043
• Log P: 3.7579055
• Molar Refractivity: 88.9713 cm^3
• Polarizability: 32.698006 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true