2-amino-7,7-dimethyl-1',3',5-trioxo-1',3',5,6,7,8-hexahydrospiro[chromene-4,2'-indene]-3-carbonitrile

• ChemBase ID: 74633
• Molecular Formular: C20H16N2O4
• Molecular Mass: 348.35204
• Monoisotopic Mass: 348.111007
• SMILES: O1C2=C(C3(C(=C1N)C#N)C(=O)c1ccccc1C3=O)C(=O)CC(C2)(C)C
• Canonical SMILES: N#CC1=C(N)OC2=C(C31C(=O)c1c(C3=O)cccc1)C(=O)CC(C2)(C)C
• InChI: InChI=1S/C20H16N2O4/c1-19(2)7-13(23)15-14(8-19)26-18(22)12(9-21)20(15)16(24)10-5-3-4-6-11(10)17(20)25/h3-6H,7-8,22H2,1-2H3
• InChIKey: XJMNNRJYYBTTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7,7-dimethyl-1',3',5-trioxo-1',3',5,6,7,8-hexahydrospiro[chromene-4,2'-indene]-3-carbonitrile
• IUPAC Traditional name: 2-amino-7,7-dimethyl-1',3',5-trioxo-6,8-dihydrospiro[chromene-4,2'-indene]-3-carbonitrile
• Synonyms: 2-Amino-7,7-dimethyl-5,11,13-trioxospiro(4,6,7,8-tetrahydro-2H-chromene-4,2'-indane)-3-carbonitrile

Database IDs

• MDL Number: MFCD00112577
• PubChem SID: 162039552
• PubChem CID: 2737761

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5439582
• LogD (pH = 7.4): 1.5439758
• Log P: 1.5439761
• Molar Refractivity: 104.4303 cm^3
• Polarizability: 35.32138 Å^3
• Polar Surface Area: 110.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true