1H-Pyrrole-2-propanamide,a-cyano-1-methyl-b-oxo-N-phenyl- supplier

Name
Prinomide
EINECS
CAS No. 77639-66-8
Article Data1
CAS DataBase
Density 1.19 g/cm³
Solubility
Melting Point
Formula C₁₅H₁₃N₃O₂
Boiling Point 550.6 °C at 760 mmHg
Molecular Weight 267.287
Flash Point 286.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Prinomide;2-Cyano-3-(1-methyl-1H-pyrrol-2-yl)-3-oxo-N-phenylpropanamide;
PSA 78.38000
LogP 2.63578

1H-Pyrrole-2-propanamide,a-cyano-1-methyl-b-oxo-N-phenyl- Specification

The 1H-Pyrrole-2-propanamide,a-cyano-1-methyl-b-oxo-N-phenyl-, with the CAS registry number 77639-66-8, is also known as 2-Cyano-3-(1-methyl-1H-pyrrol-2-yl)-3-oxo-N-phenylpropanamide. This chemical's molecular formula is C₁₅H₁₃N₃O₂ and molecular weight is 267.287. What's more, its IUPAC name is called 2-Cyano-3-(1-methylpyrrol-2-yl)-3-oxo-N-phenylpropanamide.

Physical properties about 1H-Pyrrole-2-propanamide,a-cyano-1-methyl-b-oxo-N-phenyl- are: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): -0.35; (5)ACD/BCF (pH 5.5): 2.82; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 44.65; (8)ACD/KOC (pH 7.4): 1.46; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 66.1 Å²; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 77.02 cm³; (15)Molar Volume: 223 cm³; (16)Surface Tension: 48.5 dyne/cm; (17)Density: 1.19 g/cm³; (18)Flash Point: 286.8 °C; (19)Enthalpy of Vaporization: 83.07 kJ/mol; (20)Boiling Point: 550.6 °C at 760 mmHg; (21)Vapour Pressure: 3.6E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1cccn1C)C(C#N)C(=O)Nc2ccccc2
(2) InChI: InChI=1/C15H13N3O2/c1-18-9-5-8-13(18)14(19)12(10-16)15(20)17-11-6-3-2-4-7-11/h2-9,12H,1H3,(H,17,20)
(3) InChIKey: KBQUAIAGRLAZGP-UHFFFAOYAE

Product Name

Prinomide

1H-Pyrrole-2-propanamide,a-cyano-1-methyl-b-oxo-N-phenyl- Specification

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