2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-4'-carbonitrile hydrochloride

• ChemBase ID: 242963
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: C12(C(=O)Nc3c1cccc3)C(C#N)CNC2.Cl
• Canonical SMILES: N#CC1CNCC21C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C12H11N3O.ClH/c13-5-8-6-14-7-12(8)9-3-1-2-4-10(9)15-11(12)16;/h1-4,8,14H,6-7H2,(H,15,16);1H
• InChIKey: GUXNTNBUOQJOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-4'-carbonitrile hydrochloride
• IUPAC Traditional name: 2-oxo-1H-spiro[indole-3,3'-pyrrolidine]-4'-carbonitrile hydrochloride
• Synonyms: 2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-4'-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD22578557
• PubChem SID: 164298873
• PubChem CID: 71757127

CALCULATED PROPERTIES

• Acid pKa: 13.117024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0181062
• LogD (pH = 7.4): -0.32077274
• Log P: 0.17904617
• Molar Refractivity: 60.2008 cm^3
• Polarizability: 22.483532 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): -0.155

Product Information

• Purity: 95%