(2E)-3-(dimethylamino)-1-(5-methylfuran-2-yl)prop-2-en-1-one

• ChemBase ID: 123096
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(oc(cc1)C)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1ccc(o1)C)C
• InChI: InChI=1S/C10H13NO2/c1-8-4-5-10(13-8)9(12)6-7-11(2)3/h4-7H,1-3H3/b7-6+
• InChIKey: XWBWCQRTMKRLQZ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(5-methylfuran-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(5-methylfuran-2-yl)prop-2-en-1-one
• Synonyms: (E)-3-(dimethylamino)-1-(5-methylfuran-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 162217449
• PubChem CID: 5707484

CALCULATED PROPERTIES

• Acid pKa: 15.874249
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.62971115
• LogD (pH = 7.4): 1.1231498
• Log P: 1.1350293
• Molar Refractivity: 52.3536 cm^3
• Polarizability: 19.122952 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true