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4-Nitro-1-Indanone
CAS: 24623-25-4 | C9H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24623-25-4
Molecular Formula:
C9H7NO3
Molecular Mass:
177.16 g/mol
Names and Synonyms:
4-Nitro-1-Indanone
1H-Inden-1-one, 2,3-dihydro-4-nitro-
1-Indanone, 4-nitro-
2,3-Dihydro-4-nitro-1H-inden-1-one
4-Nitro-1-indanone
4-Nitroindanone
NSC 225091
4-Nitro-2,3-dihydro-1H-inden-1-one
Identifiers:
SMILES:
O=C1CCc2c1cccc2[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-3H,4-5H2
Key Properties
Melting Point
104-105 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.15899999999996 g/mol | RDKit | |
| 177.042593084 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 |
| LogP | 1.7236999999999998 | RDKit |
| Molar Refractivity | 45.747900000000016 | RDKit |
