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1-Cyanocyclopropanecarboxylic Acid
CAS: 6914-79-0 | C5H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6914-79-0
Molecular Formula:
C5H5NO2
Molecular Weight:
111.09999999999998 g/mol
Names and Synonyms:
1-Cyanocyclopropanecarboxylic Acid
1-Cyano-1-cyclopropanecarboxylic acid
1-Cyanocyclopropanecarboxylic acid
Cyclopropanecarboxylic acid, 1-cyano-
Identifiers:
SMILES:
N#CC1(C(=O)O)CC1
InChI:
InChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)
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
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Donors | 1 count | RDKit |
| Hydrogen Bond Acceptors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.09 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.37478000000000006 | RDKit |
| cas-inchi | InChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=KSJJMSKNZVXAND-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 135-136 °C None | Legacy Database |
| cas-name | 1-Cyanocyclopropanecarboxylic acid None | Legacy Database |
| molecular_mass | 111.10 g/mol | Legacy Database |
| cas-canonical-smile | N#CC1(C(=O)O)CC1 None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.915799999999994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 111.09999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 111.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
