(2Z)-2-[(dimethylamino)methylidene]cyclopentane-1,3-dione

• ChemBase ID: 60774
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: C1(=CN(C)C)C(=O)CCC1=O
• Canonical SMILES: CN(C=C1C(=O)CCC1=O)C
• InChI: InChI=1S/C8H11NO2/c1-9(2)5-6-7(10)3-4-8(6)11/h5H,3-4H2,1-2H3
• InChIKey: JGURTAONFNVCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(dimethylamino)methylidene]cyclopentane-1,3-dione; (2E)-2-[(dimethylamino)methylidene]cyclopentane-1,3-dione
• IUPAC Traditional name: (2Z)-2-[(dimethylamino)methylidene]cyclopentane-1,3-dione; (2E)-2-[(dimethylamino)methylidene]cyclopentane-1,3-dione
• Synonyms: 2-((dimethylamino)methylene)cyclopentane-1,3-dione; 2-[(Dimethylamino)methylene]cyclopentane-1,3-dione

Database IDs

• MDL Number: MFCD01111596
• PubChem SID: 162026515
• PubChem CID: 643368

CALCULATED PROPERTIES

• Acid pKa: 15.830892
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38913843
• LogD (pH = 7.4): 0.41534033
• Log P: 0.41568485
• Molar Refractivity: 42.422 cm^3
• Polarizability: 15.794343 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.024

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%