sodium 1-(2-cyanoethyl)-2,6-dioxocyclohexan-1-ide

• ChemBase ID: 85013
• Molecular Formular: C9H10NNaO2
• Molecular Mass: 187.17097
• Monoisotopic Mass: 187.06092285
• SMILES: N#CCC[C-]1C(=O)CCCC1=O.[Na+]
• Canonical SMILES: N#CCC[C-]1C(=O)CCCC1=O.[Na+]
• InChI: InChI=1S/C9H10NO2.Na/c10-6-2-3-7-8(11)4-1-5-9(7)12;/h1-5H2;/q-1;+1
• InChIKey: BTZUHNSFIULTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-(2-cyanoethyl)-2,6-dioxocyclohexan-1-ide
• IUPAC Traditional name: sodium 1-(2-cyanoethyl)-2,6-dioxocyclohexan-1-ide
• Synonyms: Sodium-2-(cyanoethyl)cyclohexane-dionate

Database IDs

• MDL Number: MFCD00220574
• PubChem SID: 162072129
• PubChem CID: 23713189

CALCULATED PROPERTIES

• Acid pKa: 3.3709166
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8253218
• LogD (pH = 7.4): -1.1034139
• Log P: 0.9907416
• Molar Refractivity: 42.2402 cm^3
• Polarizability: 16.475628 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true