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Molecule
2-Cyano-4-Nitroaniline
CAS: 17420-30-3 · C7H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17420-30-3
- Molecular Formula
- C7H5N3O2
- Molecular Mass
- 163.14 g/mol
Identifiers
CAS Registry Number
17420-30-3
SMILES
N#Cc1cc([N+](=O)[O-])ccc1N
InChI Key
MGCGMYPNXAFGFA-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2
Names and Synonyms
- 2-Cyano-4-Nitroaniline Synonym
- Benzonitrile, 2-amino-5-nitro- Synonym
- Anthranilonitrile, 5-nitro- Synonym
- 2-Amino-5-nitrobenzonitrile Synonym
- 2-Cyano-4-nitroaniline Synonym
- 5-Nitroanthranilonitrile Synonym
- 2-Cyano-5-nitroaniline Synonym
- 4-Nitro-2-cyanoaniline Synonym
- o-Cyano-p-nitroaniline Synonym
- 5-Nitro-2-aminobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.14 g/mol | CAS Common Chemistry |
| 163.136 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(=CC=C1N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MGCGMYPNXAFGFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | 2-Cyano-4-nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.04868 | RDKit |
| 1.0487 | RDKit | |
| Molar Refractivity | 42.22380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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| 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 = 163.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N3O2.
