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3-Pyrrolidinone
CAS: 96-42-4 | C4H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-42-4
Molecular Formula:
C4H7NO
Molecular Mass:
85.11 g/mol
Names and Synonyms:
3-Pyrrolidinone
3-Pyrrolidinone
3-Pyrrolidone
NSC 31423
Identifiers:
SMILES:
O=C1CCNC1
InChI:
InChI=1S/C4H7NO/c6-4-1-2-5-3-4/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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.11 g/mol | CAS Common Chemistry |
| 85.106 g/mol | RDKit | |
| 85.052763844 g/mol | RDKit | |
| Canonical SMILES | O=C1CNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QGKLPGKXAVVPOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Pyrrolidinone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | -0.45120000000000005 | RDKit |
| Molar Refractivity | 22.493699999999993 | RDKit |
