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Molecule
(6R,7R)-7-Amino-3-Ethenyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
CAS: 79349-82-9 · C9H10N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79349-82-9
- Molecular Formula
- C9H10N2O3S
- Molecular Mass
- 226.26 g/mol
Identifiers
CAS Registry Number
79349-82-9
SMILES
C=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1
InChI Key
GQLGFBRMCCVQLU-SVGQVSJJSA-N
InChI
InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1
Names and Synonyms
- (6R,7R)-7-Amino-3-Ethenyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Systematic Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-ethenyl-8-oxo-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-ethenyl-8-oxo-, (6R-trans)- Synonym
- (6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- 7-Amino-3-vinyl-3-cephem-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.26 g/mol | CAS Common Chemistry |
| 226.25699999999998 g/mol | RDKit | |
| 226.257 g/mol | RDKit | |
| 226.25 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(C=C)CSC2N1C(=O)C2N | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O3S/c1-2-4-3-15-8-5(10)7(12)11(8)6(4)9(13)14/h2,5,8H,1,3,10H2,(H,13,14)/t5-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GQLGFBRMCCVQLU-SVGQVSJJSA-N | CAS Common Chemistry |
| Melting Point | >200 °C (decomp) | CAS Common Chemistry |
| Name | (6R,7R)-7-Amino-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.63 Ų | RDKit |
| LogP | -0.24649999999999994 | RDKit |
| -0.2465 | RDKit | |
| Molar Refractivity | 55.92620000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 226.04121318 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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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.
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MW = 226.26 g/mol. Edit any field — others recompute live.
