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Molecule
2,3-Dihydro-4-Nitro-1H-Isoindol-1-One
CAS: 366452-97-3 · C8H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 366452-97-3
- Molecular Formula
- C8H6N2O3
- Molecular Mass
- 178.15 g/mol
Identifiers
CAS Registry Number
366452-97-3
SMILES
O=[N+]([O-])c1cccc2c1CN=C2O
InChI Key
RTDDSWLIZLMORY-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O3/c11-8-5-2-1-3-7(10(12)13)6(5)4-9-8/h1-3H,4H2,(H,9,11)
Names and Synonyms
- 2,3-Dihydro-4-Nitro-1H-Isoindol-1-One Systematic Name
- 1H-Isoindol-1-one, 2,3-dihydro-4-nitro- Synonym
- 2,3-Dihydro-4-nitro-1H-isoindol-1-one Synonym
- 4-Nitro-2,3-dihydroisoindol-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.15 g/mol | CAS Common Chemistry |
| 178.14699999999996 g/mol | RDKit | |
| 178.147 g/mol | RDKit | |
| Canonical SMILES | O=C1NCC=2C1=CC=CC2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O3/c11-8-5-2-1-3-7(10(12)13)6(5)4-9-8/h1-3H,4H2,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RTDDSWLIZLMORY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dihydro-4-nitro-1H-isoindol-1-one | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.73 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 1.4130000000000003 | RDKit |
| 1.413 | RDKit | |
| Molar Refractivity | 45.96620000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 178.037842052 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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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 = 178.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O3.
