2-(2H-1,3-benzodioxole-5-carbonyl)-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 77874
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: O1c2c(ccc(c2)C(=O)/C(=C/N(C)C)/C#N)OC1
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H12N2O3/c1-15(2)7-10(6-14)13(16)9-3-4-11-12(5-9)18-8-17-11/h3-5,7H,8H2,1-2H3
• InChIKey: TYZHMCBEWHZKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxole-5-carbonyl)-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: 2-(2H-1,3-benzodioxole-5-carbonyl)-3-(dimethylamino)prop-2-enenitrile
• Synonyms: 2-[(Dimethylamino)methylene]-3-(3,4-methylenedioxyphenyl)-3-oxopropanenitrile 95%

Database IDs

• CAS Number: 96219-78-2
• MDL Number: MFCD03453102
• PubChem SID: 162042717
• PubChem CID: 14673996

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3101574
• LogD (pH = 7.4): 1.3103114
• Log P: 1.3103133
• Molar Refractivity: 65.6335 cm^3
• Polarizability: 24.656284 Å^3
• Polar Surface Area: 62.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant