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Molecule
4-Nitro-1-Indanone
CAS: 24623-25-4 · C9H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24623-25-4
- Molecular Formula
- C9H7NO3
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
24623-25-4
SMILES
O=C1CCc2c1cccc2[N+](=O)[O-]
InChI Key
QIIWEVWPOBNGLP-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-3H,4-5H2
Names and Synonyms
- 4-Nitro-1-Indanone Synonym
- 1H-Inden-1-one, 2,3-dihydro-4-nitro- Synonym
- 1-Indanone, 4-nitro- Synonym
- 2,3-Dihydro-4-nitro-1H-inden-1-one Synonym
- 4-Nitro-1-indanone Synonym
- 4-Nitroindanone Synonym
- NSC 225091 Synonym
- 4-Nitro-2,3-dihydro-1H-inden-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.15899999999996 g/mol | RDKit | |
| 177.159 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC=CC(=C2CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-3H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QIIWEVWPOBNGLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | 4-Nitro-1-indanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 1.7236999999999998 | RDKit |
| 1.7237 | RDKit | |
| Molar Refractivity | 45.747900000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 177.042593084 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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20
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 = 177.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO3.
