[3-(4-nitrophenyl)pentan-3-yl]phosphonate

• ChemBase ID: 180462
• Molecular Formular: C11H14NO5P--
• Molecular Mass: 271.206321
• Monoisotopic Mass: 271.06095918
• SMILES: C(c1ccc(cc1)[N+](=O)[O-])(P(=O)([O-])[O-])(CC)CC
• Canonical SMILES: CCC(P(=O)([O-])[O-])(c1ccc(cc1)[N+](=O)[O-])CC
• InChI: InChI=1S/C11H16NO5P/c1-3-11(4-2,18(15,16)17)9-5-7-10(8-6-9)12(13)14/h5-8H,3-4H2,1-2H3,(H2,15,16,17)/p-2
• InChIKey: KNQFNKAUVYUOIG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-nitrophenyl)pentan-3-yl]phosphonate
• IUPAC Traditional name: 3-(4-nitrophenyl)pentan-3-ylphosphonate
• Synonyms: diethyl(p-Nitrobenzyl)phosphonate

Database IDs

• CAS Number: 2609-49-6
• PubChem SID: 164236372
• PubChem CID: 66545388

CALCULATED PROPERTIES

• Acid pKa: 1.6236899
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.18959339
• LogD (pH = 7.4): -0.27289924
• Log P: 2.1057649
• Molar Refractivity: 65.3483 cm^3
• Polarizability: 25.457438 Å^3
• Polar Surface Area: 109.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true