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2-Pyrazinecarbonitrile, 3-Amino-6-(Chloromethyl)-, 4-Oxide
CAS: 40127-89-7 | C6H5ClN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40127-89-7
Molecular Formula:
C6H5ClN4O
Molecular Mass:
184.59 g/mol
Names and Synonyms:
2-Pyrazinecarbonitrile, 3-Amino-6-(Chloromethyl)-, 4-Oxide
2-Pyrazinecarbonitrile, 3-amino-6-(chloromethyl)-, 4-oxide
Pyrazinecarbonitrile, 3-amino-6-(chloromethyl)-, 4-oxide
2-Amino-3-cyano-5-chloromethylpyrazine 1-oxide
3-Amino-6-chloromethyl-2-(pyrazin-4-oxide)carbonitrile
2-Amino-5-(chloromethyl)pyrazine-3-carbonitrile 1-oxide
3-Amino-6-(chloromethyl)-2-pyrazinecarbonitrile 4-oxide
Identifiers:
SMILES:
N#Cc1nc(CCl)c[n+]([O-])c1N
InChI:
InChI=1S/C6H5ClN4O/c7-1-4-3-11(12)6(9)5(2-8)10-4/h3H,1,9H2
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 | 184.59 g/mol | CAS Common Chemistry |
| 184.58599999999998 g/mol | RDKit | |
| 184.01518846 g/mol | RDKit | |
| Canonical SMILES | N#CC=1N=C(C=N(=O)C1N)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClN4O/c7-1-4-3-11(12)6(9)5(2-8)10-4/h3H,1,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MOTPZQHCPMUIMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyrazinecarbonitrile, 3-amino-6-(chloromethyl)-, 4-oxide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.64 Ų | RDKit |
| LogP | -0.09231999999999996 | RDKit |
| Molar Refractivity | 41.8814 | RDKit |
