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Molecule
N-Isopropylmethacrylamide
CAS: 13749-61-6 · C7H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13749-61-6
- Molecular Formula
- C7H13NO
- Molecular Mass
- 127.19 g/mol
Identifiers
CAS Registry Number
13749-61-6
SMILES
C=C(C)C(O)=NC(C)C
InChI Key
YQIGLEFUZMIVHU-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9)
Names and Synonyms
- N-Isopropylmethacrylamide Synonym
- 2-Propenamide, 2-methyl-N-(1-methylethyl)- Synonym
- Acrylamide, N-isopropyl-2-methyl- Synonym
- 2-Methyl-N-(1-methylethyl)-2-propenamide Synonym
- N-Isopropylmethacrylamide Synonym
- 2-Methyl-N-propan-2-ylprop-2-enamide Synonym
- 2-Methyl-N-(propan-2-yl)prop-2-enamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.19 g/mol | CAS Common Chemistry |
| 127.18699999999997 g/mol | RDKit | |
| 127.187 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C)C)C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO/c1-5(2)7(9)8-6(3)4/h6H,1H2,2-4H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YQIGLEFUZMIVHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Isopropylmethacrylamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.9274 | RDKit |
| Molar Refractivity | 40.01380000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 127.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 127.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO.
