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Molecule
2-Amino-3-Chloro-5-Nitrobenzonitrile
CAS: 20352-84-5 · C7H4ClN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20352-84-5
- Molecular Formula
- C7H4ClN3O2
- Molecular Mass
- 197.58 g/mol
Identifiers
CAS Registry Number
20352-84-5
SMILES
N#Cc1cc([N+](=O)[O-])cc(Cl)c1N
InChI Key
XVYNBLCPQVDRCH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
Names and Synonyms
- 2-Amino-3-Chloro-5-Nitrobenzonitrile Synonym
- Benzonitrile, 2-amino-3-chloro-5-nitro- Synonym
- Anthranilonitrile, 3-chloro-5-nitro- Synonym
- 2-Amino-3-chloro-5-nitrobenzonitrile Synonym
- 2-Chloro-6-cyano-4-nitroaniline Synonym
- 2-Chloro-4-nitro-6-cyanoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.58 g/mol | CAS Common Chemistry |
| 197.581 g/mol | RDKit | |
| 197.578 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC(=CC(Cl)=C1N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XVYNBLCPQVDRCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-3-chloro-5-nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.94999999999999 Ų | RDKit |
| 92.95 Ų | RDKit | |
| LogP | 1.7020799999999998 | RDKit |
| 1.7021 | RDKit | |
| Molar Refractivity | 47.2338 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.999204048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 197.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClN3O2.
