3-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanenitrile

• ChemBase ID: 254558
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: N1(C(=O)NC2(C1=O)CCCC2)CCC#N
• Canonical SMILES: N#CCCN1C(=O)NC2(C1=O)CCCC2
• InChI: InChI=1S/C10H13N3O2/c11-6-3-7-13-8(14)10(12-9(13)15)4-1-2-5-10/h1-5,7H2,(H,12,15)
• InChIKey: PGESNTIBOXIKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanenitrile
• IUPAC Traditional name: 3-{2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl}propanenitrile
• Synonyms: 3-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)propanenitrile

Database IDs

• MDL Number: MFCD06883576
• PubChem SID: 164310468
• PubChem CID: 18776246

CALCULATED PROPERTIES

• Acid pKa: 9.329387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12918593
• LogD (pH = 7.4): 0.12422789
• Log P: 0.12924953
• Molar Refractivity: 52.1591 cm^3
• Polarizability: 20.033993 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.721

Product Information

• Purity: 95%