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Molecule
3,5-Dichloro-2-Pyrazinecarbonitrile
CAS: 313339-92-3 · C5HCl2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 313339-92-3
- Molecular Formula
- C5HCl2N3
- Molecular Mass
- 173.99 g/mol
Identifiers
CAS Registry Number
313339-92-3
SMILES
N#Cc1ncc(Cl)nc1Cl
InChI Key
SDTCGHLDTSGIRR-UHFFFAOYSA-N
InChI
InChI=1S/C5HCl2N3/c6-4-2-9-3(1-8)5(7)10-4/h2H
Names and Synonyms
- 3,5-Dichloro-2-Pyrazinecarbonitrile Synonym
- 2-Pyrazinecarbonitrile, 3,5-dichloro- Synonym
- Pyrazinecarbonitrile, 3,5-dichloro- Synonym
- 3,5-Dichloro-2-pyrazinecarbonitrile Synonym
- 3,5-Dichloropyrazine-2-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.99 g/mol | CAS Common Chemistry |
| 173.984 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=NC=C(Cl)N=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5HCl2N3/c6-4-2-9-3(1-8)5(7)10-4/h2H | CAS Common Chemistry |
| InChI Key | InChIKey=SDTCGHLDTSGIRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dichloro-2-pyrazinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.57 Ų | RDKit |
| LogP | 1.65508 | RDKit |
| 1.6551 | RDKit | |
| Molar Refractivity | 36.767 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.954752392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 173.99 g/mol. Edit any field — others recompute live.
