(2E)-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 245664
• Molecular Formular: C15H9NO2
• Molecular Mass: 235.23746
• Monoisotopic Mass: 235.06332853
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C1/C(=C/c2cccnc2)/C(=O)c2c1cccc2
• InChI: InChI=1S/C15H9NO2/c17-14-11-5-1-2-6-12(11)15(18)13(14)8-10-4-3-7-16-9-10/h1-9H
• InChIKey: OMHZFEWYVFWVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: (2E)-2-(pyridin-3-ylmethylidene)indene-1,3-dione
• Synonyms: (2E)-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1H-indene-1,3-dione

Database IDs

• MDL Number: MFCD00435709
• PubChem SID: 164301574
• PubChem CID: 207893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9748005
• LogD (pH = 7.4): 2.0399745
• Log P: 2.0408893
• Molar Refractivity: 68.5535 cm^3
• Polarizability: 25.592937 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.488

Product Information

• Purity: 95%