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5-Methyl-2-((2-Nitrophenyl)Amino)-3-Thiophenecarbonitrile
CAS: 138564-59-7 | C12H9N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
138564-59-7
Molecular Formula:
C12H9N3O2S
Molecular Mass:
259.29 g/mol
Names and Synonyms:
5-Methyl-2-((2-Nitrophenyl)Amino)-3-Thiophenecarbonitrile
3-Thiophenecarbonitrile, 5-methyl-2-[(2-nitrophenyl)amino]-
5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
2-(2-Nitroanilino)-5-methylthiophene-3-carbonitrile
Identifiers:
SMILES:
Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1
InChI:
InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3
Key Properties
Melting Point
97-100 °C @ Solvent: Isopropanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.29 g/mol | CAS Common Chemistry |
| 259.041547528 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=C(SC1NC=2C=CC=CC2N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H9N3O2S/c1-8-6-9(7-13)12(18-8)14-10-4-2-3-5-11(10)15(16)17/h2-6,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NPXUFPFFHANGDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97-100 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | 5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile | CAS Common Chemistry |
| 5-Methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.96 Ų | RDKit |
| LogP | 3.580000000000001 | RDKit |
| Molar Refractivity | 70.15010000000001 | RDKit |
