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3-Cyanocoumarin
CAS: 15119-34-3 | C10H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15119-34-3
Molecular Formula:
C10H5NO2
Molecular Mass:
171.15 g/mol
Names and Synonyms:
3-Cyanocoumarin
2H-1-Benzopyran-3-carbonitrile, 2-oxo-
Coumarin, 3-cyano-
2-Oxo-2H-1-benzopyran-3-carbonitrile
3-Cyanocoumarin
2-Oxochromene-3-carbonitrile
2-Oxo-2H-chromene-3-carbonitrile
Identifiers:
SMILES:
N#Cc1cc2ccccc2oc1=O
InChI:
InChI=1S/C10H5NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H
Key Properties
Melting Point
185-186 °C @ Solvent: Ethanol
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 | 171.15 g/mol | CAS Common Chemistry |
| 171.15499999999994 g/mol | RDKit | |
| 171.0320284 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=2C=CC=CC2OC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H5NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=QKJALQPLNMEDAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185-186 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Cyanocoumarin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.0 Ų | RDKit |
| LogP | 1.66468 | RDKit |
| Molar Refractivity | 47.19900000000001 | RDKit |
