2',3'-dioxo-3',6'-dihydro-2'H-spiro[cyclopentane-1,5'-pyrrolo[2,1-a]isoquinoline]-1'-carbonitrile

• ChemBase ID: 194495
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: N12C(=C(C(=O)C1=O)C#N)c1c(CC32CCCC3)cccc1
• Canonical SMILES: N#CC1=C2c3ccccc3CC3(N2C(=O)C1=O)CCCC3
• InChI: InChI=1S/C17H14N2O2/c18-10-13-14-12-6-2-1-5-11(12)9-17(7-3-4-8-17)19(14)16(21)15(13)20/h1-2,5-6H,3-4,7-9H2
• InChIKey: NFRWRAYNFUOFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2',3'-dioxo-3',6'-dihydro-2'H-spiro[cyclopentane-1,5'-pyrrolo[2,1-a]isoquinoline]-1'-carbonitrile
• IUPAC Traditional name: 2',3'-dioxo-6'H-spiro[cyclopentane-1,5'-pyrrolo[2,1-a]isoquinoline]-1'-carbonitrile

Database IDs

• PubChem SID: 164250405
• PubChem CID: 1748044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4306643
• LogD (pH = 7.4): 2.4306643
• Log P: 2.4306643
• Molar Refractivity: 78.3185 cm^3
• Polarizability: 29.3487 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds