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

• ChemBase ID: 123272
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=C\N(C)C)/C(=O)c1[nH]ccc1
• Canonical SMILES: CN(/C=C/C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C9H12N2O/c1-11(2)7-5-9(12)8-4-3-6-10-8/h3-7,10H,1-2H3/b7-5+
• InChIKey: ZUGJFOJTTVJNQE-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217625
• PubChem CID: 14346958

CALCULATED PROPERTIES

• Acid pKa: 14.017265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10124372
• LogD (pH = 7.4): 0.8488593
• Log P: 0.8751065
• Molar Refractivity: 49.4493 cm^3
• Polarizability: 18.192348 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true