diethyl [(2E)-3-cyano-2-methyl(,3-13C2)prop-2-en-1-yl]phosphonate

• ChemBase ID: 167284
• Molecular Formular: C9H16NO3P
• Molecular Mass: 219.18731068
• Monoisotopic Mass: 219.09348968
• SMILES: P(=O)(C/C(=[13CH]/[13C]#N)/C)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C/C(=[13CH]/[13C]#N)/C)OCC
• InChI: InChI=1S/C9H16NO3P/c1-4-12-14(11,13-5-2)8-9(3)6-7-10/h6H,4-5,8H2,1-3H3/b9-6+/i6+1,7+1
• InChIKey: OPUURRZDCJCVGT-XBAREEKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(2E)-3-cyano-2-methyl(,3-^1^3C₂)prop-2-en-1-yl]phosphonate
• IUPAC Traditional name: diethyl (2E)-3-cyano-2-methyl(,3-^1^3C₂)prop-2-en-1-ylphosphonate
• Synonyms: 4-(Diethylphosphono)-3-methyl-2-butenenitrile-13C2, E/Z mixture; P-(3-Cyano-2-methyl-2-propen-1-yl)phosphonic Acid-13C2 Diethyl Ester

Database IDs

• PubChem SID: 162261417
• PubChem CID: 71316041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3463445
• LogD (pH = 7.4): 1.3463445
• Log P: 1.3463445
• Molar Refractivity: 55.5032 cm^3
• Polarizability: 21.627653 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Tetrahydrofuran
• Apperance: Pale-orange Oil