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6-Fluoro-3,4-Dihydro-3-Oxo-2-Pyrazinecarbonitrile
CAS: 356783-31-8 | C5H2FN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
356783-31-8
Molecular Formula:
C5H2FN3O
Molecular Mass:
139.09 g/mol
Names and Synonyms:
6-Fluoro-3,4-Dihydro-3-Oxo-2-Pyrazinecarbonitrile
6-Fluoro-3-oxo-3,4-dihydro-2-pyrazinecarbonitrile
6-Fluoro-3-hydroxypyrazine-2-carbonitrile
2-Pyrazinecarbonitrile, 6-fluoro-3,4-dihydro-3-oxo-
Pyrazinecarbonitrile, 6-fluoro-3,4-dihydro-3-oxo-
6-Fluoro-3,4-dihydro-3-oxo-2-pyrazinecarbonitrile
Identifiers:
SMILES:
N#Cc1nc(F)cnc1O
InChI:
InChI=1S/C5H2FN3O/c6-4-2-8-5(10)3(1-7)9-4/h2H,(H,8,10)
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 | 139.09 g/mol | CAS Common Chemistry |
| 139.089 g/mol | RDKit | |
| 139.018189904 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC(F)=CNC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H2FN3O/c6-4-2-8-5(10)3(1-7)9-4/h2H,(H,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LJZHACRGZWYTAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Fluoro-3,4-dihydro-3-oxo-2-pyrazinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.8 Ų | RDKit |
| LogP | 0.19297999999999987 | RDKit |
| Molar Refractivity | 28.369799999999998 | RDKit |
