Back to Search
Molecule
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 Mass
- 111.10 g/mol
Identifiers
CAS Registry Number
6914-79-0
SMILES
N#CC1(C(=O)O)CC1
InChI Key
KSJJMSKNZVXAND-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)
Names and Synonyms
- 1-Cyanocyclopropanecarboxylic Acid Systematic Name
- Cyclopropanecarboxylic acid, 1-cyano- Synonym
- 1-Cyanocyclopropanecarboxylic acid Synonym
- 1-Cyano-1-cyclopropanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.10 g/mol | CAS Common Chemistry |
| 111.09999999999998 g/mol | RDKit | |
| 111.1 g/mol | RDKit | |
| Canonical SMILES | N#CC1(C(=O)O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=KSJJMSKNZVXAND-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | 1-Cyanocyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.09 Ų | RDKit |
| LogP | 0.37478000000000006 | RDKit |
| 0.3748 | RDKit | |
| Molar Refractivity | 24.915799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 111.0320284 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
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.
External Resources
Convert
Quick conversion
MW = 111.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO2.
