Back to Search
Molecule
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
Identifiers
CAS Registry Number
138564-59-7
SMILES
Cc1cc(C#N)c(Nc2ccccc2[N+](=O)[O-])s1
InChI Key
NPXUFPFFHANGDL-UHFFFAOYSA-N
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
Names and Synonyms
- 5-Methyl-2-((2-Nitrophenyl)Amino)-3-Thiophenecarbonitrile Synonym
- 3-Thiophenecarbonitrile, 5-methyl-2-[(2-nitrophenyl)amino]- Synonym
- 5-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile Synonym
- 2-(2-Nitroanilino)-5-methylthiophene-3-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.29 g/mol | CAS Common Chemistry |
| 259.283 g/mol | chempirical lib | |
| 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 |
| 3.58 | RDKit | |
| Molar Refractivity | 70.15010000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 259.041547528 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 = 259.29 g/mol. Edit any field — others recompute live.
