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Molecule
4-Oxazolecarbonitrile
CAS: 55242-84-7 · C4H2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55242-84-7
- Molecular Formula
- C4H2N2O
- Molecular Mass
- 94.07 g/mol
Identifiers
CAS Registry Number
55242-84-7
SMILES
N#Cc1cocn1
InChI Key
UEEBKQWDBWDPKD-UHFFFAOYSA-N
InChI
InChI=1S/C4H2N2O/c5-1-4-2-7-3-6-4/h2-3H
Names and Synonyms
- 4-Oxazolecarbonitrile Systematic Name
- 4-Oxazolecarbonitrile Synonym
- 4-Cyanooxazole Synonym
- 1,3-Oxazole-4-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.07 g/mol | CAS Common Chemistry |
| 94.073 g/mol | RDKit | |
| Canonical SMILES | N#CC=1N=COC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2N2O/c5-1-4-2-7-3-6-4/h2-3H | CAS Common Chemistry |
| InChI Key | InChIKey=UEEBKQWDBWDPKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Oxazolecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.82 Ų | RDKit |
| LogP | 0.5462799999999999 | RDKit |
| 0.5463 | RDKit | |
| Molar Refractivity | 21.217999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 94.016712684 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 94.07 g/mol. Edit any field — others recompute live.
