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7-Nitro-1H-Indole-2-Carboxylic Acid
CAS: 6960-45-8 | C9H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6960-45-8
Molecular Formula:
C9H6N2O4
Molecular Mass:
206.16 g/mol
Names and Synonyms:
7-Nitro-1H-Indole-2-Carboxylic Acid
1H-Indole-2-carboxylic acid, 7-nitro-
Indole-2-carboxylic acid, 7-nitro-
7-Nitro-1H-indole-2-carboxylic acid
7-Nitroindol-2-carboxylic acid
7-Nitro-2-indolecarboxylic acid
NSC 69877
CRT 0044876
Identifiers:
SMILES:
O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChI:
InChI=1S/C9H6N2O4/c12-9(13)6-4-5-2-1-3-7(11(14)15)8(5)10-6/h1-4,10H,(H,12,13)
Key Properties
Melting Point
231 °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 | 206.16 g/mol | CAS Common Chemistry |
| 206.15699999999998 g/mol | RDKit | |
| 206.032756672 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC=C(C2N1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2O4/c12-9(13)6-4-5-2-1-3-7(11(14)15)8(5)10-6/h1-4,10H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=BIUCOFQROHIAEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 231 °C | CAS Common Chemistry |
| Name | 7-Nitro-1H-indole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.22999999999999 Ų | RDKit |
| LogP | 1.7742999999999998 | RDKit |
| Molar Refractivity | 51.91240000000001 | RDKit |
