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Molecule
(S)-1-(2-Chloroacetyl)Pyrrolidine-2-Carbonitrile
CAS: 207557-35-5 · C7H9ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 207557-35-5
- Molecular Formula
- C7H9ClN2O
- Molecular Mass
- 172.61 g/mol
Identifiers
CAS Registry Number
207557-35-5
SMILES
N#C[C@@H]1CCCN1C(=O)CCl
InChI Key
YCWRPKBYQZOLCD-LURJTMIESA-N
InChI
InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1
Names and Synonyms
- (S)-1-(2-Chloroacetyl)Pyrrolidine-2-Carbonitrile Synonym
- 2-Pyrrolidinecarbonitrile, 1-(2-chloroacetyl)-, (2S)- Synonym
- 2-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-, (2S)- Synonym
- (2S)-1-(2-Chloroacetyl)-2-pyrrolidinecarbonitrile Synonym
- 1-Chloroacetyl-2-(S)-cyanopyrrolidine Synonym
- (S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile Synonym
- (2S)-1-chloroacetylpyrrolidine-2-carbonitrile Synonym
- (2S)-1-(Chloroacetyl)-2-pyrrolidinecarbonitrile Synonym
- (2S)-N-Chloroacetyl-2-cyanopyrrolidine Synonym
- 1-(2-Chloroacetyl)-(2S)-pyrrolidine carbonitrile Synonym
- (S)-1-(Chloroacetyl)pyrrolidine-2-carbonitrile Synonym
- 2-Pyrrolidinecarbonitrile 1-(2-chloroacetyl)-, (2S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.61 g/mol | CAS Common Chemistry |
| 172.615 g/mol | RDKit | |
| 172.612 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1N(C(=O)CCl)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YCWRPKBYQZOLCD-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 52-53 °C | CAS Common Chemistry |
| Name | (S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.1 Ų | RDKit |
| LogP | 0.7397799999999999 | RDKit |
| 0.7398 | RDKit | |
| Molar Refractivity | 41.06800000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 172.040340588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| 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 = 172.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9ClN2O.
