3-[(2E)-3-(dimethylamino)prop-2-enoyl]-2H-chromen-2-one

• ChemBase ID: 119998
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)/C=C/N(C)C
• Canonical SMILES: CN(/C=C/C(=O)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C14H13NO3/c1-15(2)8-7-12(16)11-9-10-5-3-4-6-13(10)18-14(11)17/h3-9H,1-2H3/b8-7+
• InChIKey: CKYBZVNQBVXTKP-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(dimethylamino)prop-2-enoyl]-2H-chromen-2-one
• IUPAC Traditional name: 3-[(2E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one
• Synonyms: (E)-3-(3-(dimethylamino)acryloyl)-2H-chromen-2-one

Database IDs

• PubChem SID: 162108112
• PubChem CID: 2064139

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2636905
• LogD (pH = 7.4): 2.0178108
• Log P: 2.0445561
• Molar Refractivity: 69.5262 cm^3
• Polarizability: 25.87292 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true