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

• ChemBase ID: 61191
• Molecular Formular: C12H13NO
• Molecular Mass: 187.23772
• Monoisotopic Mass: 187.09971404
• SMILES: C\1(=C/N(C)C)/C(=O)c2c(C1)cccc2
• Canonical SMILES: CN(/C=C\1/Cc2c(C1=O)cccc2)C
• InChI: InChI=1S/C12H13NO/c1-13(2)8-10-7-9-5-3-4-6-11(9)12(10)14/h3-6,8H,7H2,1-2H3/b10-8-
• InChIKey: PTVLHYNESKGNCV-NTMALXAHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18869985
• PubChem SID: 162026932
• PubChem CID: 3034606

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1888325
• LogD (pH = 7.4): 1.8552417
• Log P: 1.8758986
• Molar Refractivity: 57.8081 cm^3
• Polarizability: 21.599178 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false