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Molecule
4-Amino-3-Nitrobenzonitrile
CAS: 6393-40-4 · C7H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6393-40-4
- Molecular Formula
- C7H5N3O2
- Molecular Mass
- 163.14 g/mol
Identifiers
CAS Registry Number
6393-40-4
SMILES
N#Cc1ccc(N)c([N+](=O)[O-])c1
InChI Key
JAHADAZIDZMHOP-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2
Names and Synonyms
- 4-Amino-3-Nitrobenzonitrile Systematic Name
- Benzonitrile, 4-amino-3-nitro- Synonym
- 4-Amino-3-nitrobenzonitrile Synonym
- 2-Nitro-4-cyanoaniline Synonym
- 4-Cyano-2-nitroaniline Synonym
- 3-Nitro-4-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=C(N)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JAHADAZIDZMHOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C | CAS Common Chemistry |
| Name | 4-Amino-3-nitrobenzonitrile | 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 | 92.95 Ų | RDKit |
| LogP | 1.0486799999999998 | RDKit |
| 1.0487 | RDKit | |
| Molar Refractivity | 42.223800000000004 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
9
8
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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
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MW = 163.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N3O2.
