4-[2-(1-methyl-1,4-dihydropyridin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

• ChemBase ID: 126263
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: Cn1cc/c(=C/C=C\2/C=CC(=O)C=C2)/cc1
• Canonical SMILES: O=C1C=C/C(=C/C=c/2\ccn(cc2)C)/C=C1
• InChI: InChI=1S/C14H13NO/c1-15-10-8-13(9-11-15)3-2-12-4-6-14(16)7-5-12/h2-11H,1H3
• InChIKey: DBOHWMPKJCJANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-methyl-1,4-dihydropyridin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
• IUPAC Traditional name: brooker's merocyanine
• Synonyms: Brooker's merocyanine

Database IDs

• CAS Number: 23302-83-2
• PubChem SID: 162220602
• PubChem CID: 258436
• Chemspider ID: 226778
• Wikipedia Title: Brooker's_merocyanine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2653835
• LogD (pH = 7.4): 1.8323225
• Log P: 1.8474883
• Molar Refractivity: 71.7453 cm^3
• Polarizability: 24.846191 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Red crystals
• Melting Point: 220 °C (decomposes)