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Molecule
2-Oxocyclopentanecarbonitrile
CAS: 2941-29-9 · C6H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2941-29-9
- Molecular Formula
- C6H7NO
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
2941-29-9
SMILES
N#CC1CCCC1=O
InChI Key
IPMQSLPLJDKUPI-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO/c7-4-5-2-1-3-6(5)8/h5H,1-3H2
Names and Synonyms
- 2-Oxocyclopentanecarbonitrile Synonym
- Cyclopentanecarbonitrile, 2-oxo- Synonym
- 2-Oxocyclopentanecarbonitrile Synonym
- 2-Cyanocyclopentanone Synonym
- NSC 146861 Synonym
- 2-Cyano-1-cyclopentanone Synonym
- 2-Oxocyclopentane-1-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.128 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.089 g/cm3 @ 414 °C | CAS Common Chemistry | |
| Boiling Point | 229-230 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1C(=O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c7-4-5-2-1-3-6(5)8/h5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IPMQSLPLJDKUPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Oxocyclopentanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 0.8791800000000001 | RDKit |
| 0.8792 | RDKit | |
| 0.84 | chempirical lib | |
| Molar Refractivity | 27.960999999999988 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 109.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 109.13 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO.
