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Molecule
7-Nitro-1H-Indole-2-Carboxylic Acid
CAS: 6960-45-8 · C9H6N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6960-45-8
- Molecular Formula
- C9H6N2O4
- Molecular Mass
- 206.16 g/mol
Identifiers
CAS Registry Number
6960-45-8
SMILES
O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChI Key
BIUCOFQROHIAEO-UHFFFAOYSA-N
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)
Names and Synonyms
- 7-Nitro-1H-Indole-2-Carboxylic Acid Systematic Name
- 1H-Indole-2-carboxylic acid, 7-nitro- Synonym
- Indole-2-carboxylic acid, 7-nitro- Synonym
- 7-Nitro-1H-indole-2-carboxylic acid Synonym
- 7-Nitroindol-2-carboxylic acid Synonym
- 7-Nitro-2-indolecarboxylic acid Synonym
- NSC 69877 Synonym
- CRT 0044876 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=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 |
| 96.23 Ų | RDKit | |
| 87.63 Ų | chempirical lib | |
| LogP | 1.7742999999999998 | RDKit |
| 1.7743 | RDKit | |
| Molar Refractivity | 51.91240000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.032756672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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100
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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 = 206.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2O4.
