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3-Cyano-1H-Indole-5-Carboxylic Acid
CAS: 889942-87-4 | C10H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
889942-87-4
Molecular Formula:
C10H6N2O2
Molecular Mass:
186.17 g/mol
Names and Synonyms:
3-Cyano-1H-Indole-5-Carboxylic Acid
1H-Indole-5-carboxylic acid, 3-cyano-
3-Cyano-1H-indole-5-carboxylic acid
Identifiers:
SMILES:
N#Cc1c[nH]c2ccc(C(=O)O)cc12
InChI:
InChI=1S/C10H6N2O2/c11-4-7-5-12-9-2-1-6(10(13)14)3-8(7)9/h1-3,5,12H,(H,13,14)
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 | 186.17 g/mol | CAS Common Chemistry |
| 186.16999999999996 g/mol | RDKit | |
| 186.042927432 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CNC=2C=CC(=CC12)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6N2O2/c11-4-7-5-12-9-2-1-6(10(13)14)3-8(7)9/h1-3,5,12H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=LISOQAPDNRYDND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyano-1H-indole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.88 Ų | RDKit |
| LogP | 1.73778 | RDKit |
| Molar Refractivity | 49.973000000000006 | RDKit |
