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N-Isopropylacrylamide
CAS: 2210-25-5 | C6H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2210-25-5
Molecular Formula:
C6H11NO
Molecular Weight:
113.15999999999998 g/mol
Names and Synonyms:
N-Isopropylacrylamide
2-Propenoic acid, (1-methylethyl)azanyl ester
NIPAAm
NSC 11448
N-Isopropylpropenamide
Isopropylacrylamide
NIPAM
N-Isopropylacrylamide
N-(1-Methylethyl)-2-propenamide
Acrylamide, N-isopropyl-
2-Propenamide, N-(1-methylethyl)-
Identifiers:
SMILES:
C=CC(O)=NC(C)C
InChI:
InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 113.16 g/mol | Legacy Database |
| cas-boiling-point | 85-88 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=C(C=C)NC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=QNILTEGFHQSKFF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 60 °C None | Legacy Database |
| cas-name | N-Isopropylacrylamide None | Legacy Database |
| LogP | 1.5372999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.15999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.084063972 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.3968 | RDKit |
