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2-Amino-3-Bromo-5-Nitrobenzonitrile
CAS: 17601-94-4 | C7H4BrN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17601-94-4
Molecular Formula:
C7H4BrN3O2
Molecular Mass:
242.03 g/mol
Names and Synonyms:
2-Amino-3-Bromo-5-Nitrobenzonitrile
Benzonitrile, 2-amino-3-bromo-5-nitro-
2-Amino-3-bromo-5-nitrobenzonitrile
2-Bromo-6-cyano-4-nitroaniline
2-Cyano-4-nitro-6-bromoaniline
3-Bromo-5-nitroanthranilonitrile
2-Bromo-4-nitro-6-cyanoaniline
6-Bromo-2-cyano-4-nitroaniline
2-Cyano-6-bromo-4-nitroaniline
Identifiers:
SMILES:
N#Cc1cc([N+](=O)[O-])cc(Br)c1N
InChI:
InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
Key Properties
Melting Point
190-192 °C @ Solvent: Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.03 g/mol | CAS Common Chemistry |
| 242.03199999999998 g/mol | RDKit | |
| 240.948688468 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(=CC(Br)=C1N)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MUHLVSZIVTURCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-192 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2-Amino-3-bromo-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 |
| LogP | 1.81118 | RDKit |
| Molar Refractivity | 49.92380000000001 | RDKit |
