Back to Search
Molecule
Nitrocefin
CAS: 41906-86-9 · C21H16N4O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41906-86-9
- Molecular Formula
- C21H16N4O8S2
- Molecular Mass
- 516.51 g/mol
Identifiers
CAS Registry Number
41906-86-9
SMILES
O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12
InChI Key
LHNIIDJCEODSHA-OQRUQETBSA-N
InChI
InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1
Names and Synonyms
- Nitrocefin Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(1E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thienylacetyl)amino]-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thienylacetyl)amino]-, [6R-[3(E),6α,7β]]- Synonym
- (6R,7R)-3-[(1E)-2-(2,4-Dinitrophenyl)ethenyl]-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- Nitrocefin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.51 g/mol | CAS Common Chemistry |
| 516.5130000000001 g/mol | RDKit | |
| 516.513 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(C=CC2=CC=C(C=C2N(=O)=O)N(=O)=O)CSC3N1C(=O)C3NC(=O)CC=4SC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LHNIIDJCEODSHA-OQRUQETBSA-N | CAS Common Chemistry |
| Name | Nitrocefin | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 176.48 Ų | RDKit |
| 191.87 Ų | chempirical lib | |
| LogP | 3.399300000000001 | RDKit |
| 3.3993 | RDKit | |
| Molar Refractivity | 128.4134 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1905 | RDKit |
| Exact Mass | 516.0409554720001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 516.51 g/mol. Edit any field — others recompute live.
