(2Z)-2-[(dimethylamino)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 59771
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C\1(=C/N(C)C)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/N(C)C)/C2=O
• InChI: InChI=1S/C14H17NO3/c1-15(2)8-10-5-9-6-12(17-3)13(18-4)7-11(9)14(10)16/h6-8H,5H2,1-4H3/b10-8-
• InChIKey: KRJLTVGNRDHHNJ-NTMALXAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(dimethylamino)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: (2Z)-2-[(dimethylamino)methylidene]-5,6-dimethoxy-3H-inden-1-one
• Synonyms: (Z)-2-((dimethylamino)methylene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one; (2Z)-2-[(Dimethylamino)methylene]-5,6-dimethoxyindan-1-one

Database IDs

• MDL Number: MFCD11558230
• PubChem SID: 162064534
• PubChem CID: 33782483

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8662891
• LogD (pH = 7.4): 1.5394742
• Log P: 1.560556
• Molar Refractivity: 70.7345 cm^3
• Polarizability: 26.62928 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false