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4-Oxazolecarbonitrile
CAS: 55242-84-7 | C4H2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55242-84-7
Molecular Formula:
C4H2N2O
Molecular Weight:
94.073 g/mol
Names and Synonyms:
4-Oxazolecarbonitrile
Common Name
1,3-Oxazole-4-carbonitrile
Synonym
4-Cyanooxazole
Synonym
4-Oxazolecarbonitrile
Synonym
Identifiers:
SMILES:
N#Cc1cocn1
InChI:
InChI=1S/C4H2N2O/c5-1-4-2-7-3-6-4/h2-3H
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 |
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 94.07 g/mol | Legacy Database |
| cas-canonical-smile | N#CC=1N=COC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H2N2O/c5-1-4-2-7-3-6-4/h2-3H None | Legacy Database |
| cas-inchi-key | InChIKey=UEEBKQWDBWDPKD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Oxazolecarbonitrile None | Legacy Database |
| LogP | 0.5462799999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.073 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.016712684 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.217999999999996 | RDKit |