2-[(dimethylamino)methylidene]cyclopentan-1-one

• ChemBase ID: 81829
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: O=C1/C(=C\N(C)C)/CCC1
• Canonical SMILES: CN(/C=C\1/CCCC1=O)C
• InChI: InChI=1S/C8H13NO/c1-9(2)6-7-4-3-5-8(7)10/h6H,3-5H2,1-2H3
• InChIKey: ZDMLTTPLWSNBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methylidene]cyclopentan-1-one; (2Z)-2-[(dimethylamino)methylidene]cyclopentan-1-one
• IUPAC Traditional name: 2-[(dimethylamino)methylidene]cyclopentan-1-one; (2Z)-2-[(dimethylamino)methylidene]cyclopentan-1-one
• Synonyms: 2-[(Dimethylamino)methylidene]cyclopentan-1-one; (Z)-2-((dimethylamino)methylene)cyclopentanone

Database IDs

• MDL Number: MFCD00219113
• PubChem SID: 162068948
• PubChem CID: 30031649

CALCULATED PROPERTIES

• Acid pKa: 19.804218
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.02172667
• LogD (pH = 7.4): 1.0229645
• Log P: 1.0829682
• Molar Refractivity: 41.7288 cm^3
• Polarizability: 15.701157 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant