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Molecule
7-Nitro-1H-Indole-3-Carboxaldehyde
CAS: 10553-14-7 · C9H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10553-14-7
- Molecular Formula
- C9H6N2O3
- Molecular Mass
- 190.16 g/mol
Identifiers
CAS Registry Number
10553-14-7
SMILES
O=Cc1c[nH]c2c([N+](=O)[O-])cccc12
InChI Key
ADGKBVRTGVODMM-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O3/c12-5-6-4-10-9-7(6)2-1-3-8(9)11(13)14/h1-5,10H
Names and Synonyms
- 7-Nitro-1H-Indole-3-Carboxaldehyde Systematic Name
- 1H-Indole-3-carboxaldehyde, 7-nitro- Synonym
- Indole-3-carboxaldehyde, 7-nitro- Synonym
- 7-Nitro-1H-indole-3-carboxaldehyde Synonym
- 3-Formyl-7-nitro-1H-indole Synonym
- 7-Nitroindole-3-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.16 g/mol | CAS Common Chemistry |
| 190.158 g/mol | RDKit | |
| 191.166 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CNC2=C1C=CC=C2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2O3/c12-5-6-4-10-9-7(6)2-1-3-8(9)11(13)14/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=ADGKBVRTGVODMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Nitro-1H-indole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.0 Ų | RDKit |
| LogP | 1.8885999999999998 | RDKit |
| 1.8886 | RDKit | |
| Molar Refractivity | 50.34060000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 190.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2O3.
