(2E)-3-(dimethylamino)-1-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 59670
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=C\N(C)C)/C(=O)c1occc1
• Canonical SMILES: CN(/C=C/C(=O)c1ccco1)C
• InChI: InChI=1S/C9H11NO2/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-7H,1-2H3/b6-5+
• InChIKey: FZMFPCLBMUFJGR-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(furan-2-yl)prop-2-en-1-one
• Synonyms: (2E)-3-(Dimethylamino)-1-(2-furyl)prop-2-en-1-one; (E)-3-(dimethylamino)-1-(furan-2-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00121186
• PubChem SID: 162064433
• PubChem CID: 5363035

CALCULATED PROPERTIES

• Acid pKa: 15.62737
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4567232
• LogD (pH = 7.4): 0.9246018
• Log P: 0.93546796
• Molar Refractivity: 47.2039 cm^3
• Polarizability: 17.36051 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false