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Degrasyn
CAS: 856243-80-6 | C19H18BrN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
856243-80-6
Molecular Formula:
C19H18BrN3O
Molecular Mass:
384.28 g/mol
Names and Synonyms:
Degrasyn
2-Propenamide, 3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]-, (2E)-
(2E)-3-(6-Bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylbutyl]-2-propenamide
Degrasyn
WP 1130
WPI 130
Identifiers:
SMILES:
CCC[C@H](N=C(O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
InChI:
InChI=1S/C19H18BrN3O/c1-2-7-17(14-8-4-3-5-9-14)23-19(24)15(13-21)12-16-10-6-11-18(20)22-16/h3-6,8-12,17H,2,7H2,1H3,(H,23,24)/b15-12+/t17-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.28 g/mol | CAS Common Chemistry |
| 384.27700000000004 g/mol | RDKit | |
| 383.063324296 g/mol | RDKit | |
| Canonical SMILES | N#CC(=CC1=NC(Br)=CC=C1)C(=O)NC(C=2C=CC=CC2)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H18BrN3O/c1-2-7-17(14-8-4-3-5-9-14)23-19(24)15(13-21)12-16-10-6-11-18(20)22-16/h3-6,8-12,17H,2,7H2,1H3,(H,23,24)/b15-12+/t17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LIDOPKHSVQTSJY-VMEIHUARSA-N | CAS Common Chemistry |
| Name | Degrasyn | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.27000000000001 Ų | RDKit |
| LogP | 5.248980000000004 | RDKit |
| Molar Refractivity | 99.68180000000002 | RDKit |
