4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-1-methylpiperidine-4-carbonitrile

• ChemBase ID: 272916
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: N1(C2(C#N)CCN(CC2)C)C(=O)C=CC1=O
• Canonical SMILES: CN1CCC(CC1)(C#N)N1C(=O)C=CC1=O
• InChI: InChI=1S/C11H13N3O2/c1-13-6-4-11(8-12,5-7-13)14-9(15)2-3-10(14)16/h2-3H,4-7H2,1H3
• InChIKey: KYPYIAHVWBNCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-1-methylpiperidine-4-carbonitrile
• IUPAC Traditional name: 4-(2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile
• Synonyms: 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-1-methylpiperidine-4-carbonitrile

Database IDs

• MDL Number: MFCD12793785
• PubChem SID: 164328826
• PubChem CID: 51975224

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4428437
• LogD (pH = 7.4): -0.8859505
• Log P: -0.6213414
• Molar Refractivity: 58.8029 cm^3
• Polarizability: 21.983173 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.011

Product Information

• Purity: 95%