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2-Oxocyclopentanecarbonitrile
CAS: 2941-29-9 | C6H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2941-29-9
Molecular Formula:
C6H7NO
Molecular Weight:
109.128 g/mol
Names and Synonyms:
2-Oxocyclopentanecarbonitrile
Cyclopentanecarbonitrile, 2-oxo-
2-Oxocyclopentanecarbonitrile
2-Cyanocyclopentanone
NSC 146861
2-Cyano-1-cyclopentanone
2-Oxocyclopentane-1-carbonitrile
Identifiers:
SMILES:
N#CC1CCCC1=O
InChI:
InChI=1S/C6H7NO/c7-4-5-2-1-3-6(5)8/h5H,1-3H2
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.128 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.86 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8791800000000001 | RDKit |
| molecular_mass | 109.13 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| cas-boiling-point | 229-230 °C None | Legacy Database |
| cas-canonical-smile | N#CC1C(=O)CCC1 None | Legacy Database |
| cas-density | 1.089 g/cm3 @ Temp: 414 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO/c7-4-5-2-1-3-6(5)8/h5H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=IPMQSLPLJDKUPI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Oxocyclopentanecarbonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.960999999999988 | RDKit |
