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Molecule
4-Bromo-2-Methyl-6-Nitrobenzenamine
CAS: 77811-44-0 · C7H7BrN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77811-44-0
- Molecular Formula
- C7H7BrN2O2
- Molecular Mass
- 231.05 g/mol
Identifiers
CAS Registry Number
77811-44-0
SMILES
Cc1cc(Br)cc([N+](=O)[O-])c1N
InChI Key
ZXFVKFUXKFPUQJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
Names and Synonyms
- 4-Bromo-2-Methyl-6-Nitrobenzenamine Systematic Name
- Benzenamine, 4-bromo-2-methyl-6-nitro- Synonym
- 4-Bromo-2-methyl-6-nitrobenzenamine Synonym
- 4-Bromo-2-methyl-6-nitroaniline Synonym
- 4-Bromo-2-methyl-6-nitrophenylamine Synonym
- 4-Bromo-6-methyl-2-nitroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.05 g/mol | CAS Common Chemistry |
| 231.049 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(Br)=CC(=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZXFVKFUXKFPUQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-methyl-6-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 2.2479199999999997 | RDKit |
| 2.2479 | RDKit | |
| Molar Refractivity | 49.945800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 229.969089564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 231.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrN2O2.
