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Molecule
Cyclopentyl 2,5-Dioxo-1-Pyrrolidinyl Carbonate
CAS: 128595-07-3 · C10H13NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128595-07-3
- Molecular Formula
- C10H13NO5
- Molecular Mass
- 227.22 g/mol
Identifiers
CAS Registry Number
128595-07-3
SMILES
O=C(OC1CCCC1)ON1C(=O)CCC1=O
InChI Key
MKHDXOXWZKDUKB-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO5/c12-8-5-6-9(13)11(8)16-10(14)15-7-3-1-2-4-7/h7H,1-6H2
Names and Synonyms
- Cyclopentyl 2,5-Dioxo-1-Pyrrolidinyl Carbonate Systematic Name
- Carbonic acid, cyclopentyl 2,5-dioxo-1-pyrrolidinyl ester Synonym
- 2,5-Pyrrolidinedione, 1-[[(cyclopentyloxy)carbonyl]oxy]- Synonym
- Cyclopentyl 2,5-dioxo-1-pyrrolidinyl carbonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.22 g/mol | CAS Common Chemistry |
| 227.21599999999998 g/mol | RDKit | |
| 227.216 g/mol | RDKit | |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)OC2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO5/c12-8-5-6-9(13)11(8)16-10(14)15-7-3-1-2-4-7/h7H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MKHDXOXWZKDUKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-80 °C | CAS Common Chemistry |
| Name | Cyclopentyl 2,5-dioxo-1-pyrrolidinyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.91 Ų | RDKit |
| 72.68 Ų | chempirical lib | |
| LogP | 1.1462 | RDKit |
| Molar Refractivity | 50.90900000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 227.079372516 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 |
|---|
200 ppm
180
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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.
External Resources
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MW = 227.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO5.
