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Molecule
2-Amino-3-Bromo-5-Nitrobenzonitrile
CAS: 17601-94-4 · C7H4BrN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17601-94-4
- Molecular Formula
- C7H4BrN3O2
- Molecular Mass
- 242.03 g/mol
Identifiers
CAS Registry Number
17601-94-4
SMILES
N#Cc1cc([N+](=O)[O-])cc(Br)c1N
InChI Key
MUHLVSZIVTURCZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
Names and Synonyms
- 2-Amino-3-Bromo-5-Nitrobenzonitrile Synonym
- Benzonitrile, 2-amino-3-bromo-5-nitro- Synonym
- 2-Amino-3-bromo-5-nitrobenzonitrile Synonym
- 2-Bromo-6-cyano-4-nitroaniline Synonym
- 2-Cyano-4-nitro-6-bromoaniline Synonym
- 3-Bromo-5-nitroanthranilonitrile Synonym
- 2-Bromo-4-nitro-6-cyanoaniline Synonym
- 6-Bromo-2-cyano-4-nitroaniline Synonym
- 2-Cyano-6-bromo-4-nitroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.03 g/mol | CAS Common Chemistry |
| 242.03199999999998 g/mol | RDKit | |
| 242.032 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 |
| 92.95 Ų | RDKit | |
| LogP | 1.81118 | RDKit |
| 1.8112 | RDKit | |
| Molar Refractivity | 49.92380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 240.948688468 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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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 = 242.03 g/mol. Edit any field — others recompute live.
