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Molecule
2-Methyl-5-Nitro-1H-Isoindole-1,3(2H)-Dione
CAS: 41663-84-7 · C9H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41663-84-7
- Molecular Formula
- C9H6N2O4
- Molecular Mass
- 206.16 g/mol
Identifiers
CAS Registry Number
41663-84-7
SMILES
CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChI Key
JBCHWGTZAAZJKG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O4/c1-10-8(12)6-3-2-5(11(14)15)4-7(6)9(10)13/h2-4H,1H3
Names and Synonyms
- 2-Methyl-5-Nitro-1H-Isoindole-1,3(2H)-Dione Systematic Name
- 1H-Isoindole-1,3(2H)-dione, 2-methyl-5-nitro- Synonym
- Phthalimide, N-methyl-4-nitro- Synonym
- 2-Methyl-5-nitro-1H-isoindole-1,3(2H)-dione Synonym
- 4-Nitro-N-methylphthalimide Synonym
- N-Methyl-4-nitrophthalimide Synonym
- 2-Methyl-5-nitro-isoindole-1,3-dione Synonym
- 2-Methyl-5-nitroisoindoline-1,3-dione Synonym
- 2-Methyl-5-nitro-2,3-dihydro-1H-isoindole-1,3-dione Synonym
- 2-Methyl-5-nitroisoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.16 g/mol | CAS Common Chemistry |
| 206.15699999999998 g/mol | RDKit | |
| 206.157 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=C(C=C2C(=O)N1C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2O4/c1-10-8(12)6-3-2-5(11(14)15)4-7(6)9(10)13/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBCHWGTZAAZJKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C | CAS Common Chemistry |
| Name | 2-Methyl-5-nitro-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.52000000000001 Ų | RDKit |
| 80.52 Ų | RDKit | |
| 75.45 Ų | chempirical lib | |
| LogP | 0.8206 | RDKit |
| Molar Refractivity | 49.520400000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 206.032756672 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 |
|---|
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 = 206.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2O4.
