7,9-dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile

• ChemBase ID: 58797
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: C1CC2(CC1)C(C(=O)NC(=O)C2C#N)C#N
• Canonical SMILES: N#CC1C(=O)NC(=O)C(C21CCCC2)C#N
• InChI: InChI=1S/C11H11N3O2/c12-5-7-9(15)14-10(16)8(6-13)11(7)3-1-2-4-11/h7-8H,1-4H2,(H,14,15,16)
• InChIKey: USIMPDHJLHKMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,9-dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile
• IUPAC Traditional name: 7,9-dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile
• Synonyms: 7,9-Dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile; 7,9-Dioxo-8-azaspiro[4.5]decane-6,10-dicarbonitrile,mixture of (±) and meso; 7,9-二氧杂-8-氮杂螺[4.5]癸烷-6,10-二甲腈，外消旋体和内消旋体混合物

Database IDs

• CAS Number: 42940-56-7
• MDL Number: MFCD00012103
• PubChem SID: 162063560
• PubChem CID: 343672

CALCULATED PROPERTIES

• Acid pKa: 3.1859674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5758781
• LogD (pH = 7.4): -3.8220115
• Log P: 0.048830237
• Molar Refractivity: 53.8479 cm^3
• Polarizability: 20.59635 Å^3
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H11N3O2