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Molecule
N-Isopropylacrylamide
CAS: 2210-25-5 · C6H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2210-25-5
- Molecular Formula
- C6H11NO
- Molecular Mass
- 113.16 g/mol
Identifiers
CAS Registry Number
2210-25-5
SMILES
C=CC(O)=NC(C)C
InChI Key
QNILTEGFHQSKFF-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8)
Names and Synonyms
- N-Isopropylacrylamide Common Name
- 2-Propenamide, N-(1-methylethyl)- Synonym
- Acrylamide, N-isopropyl- Synonym
- N-(1-Methylethyl)-2-propenamide Synonym
- N-Isopropylacrylamide Synonym
- NIPAM Synonym
- Isopropylacrylamide Synonym
- N-Isopropylpropenamide Synonym
- NSC 11448 Synonym
- NIPAAm Synonym
- 2-Propenoic acid, (1-methylethyl)azanyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.16 g/mol | CAS Common Chemistry |
| 113.15999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(C=C)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=QNILTEGFHQSKFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | N-Isopropylacrylamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.5372999999999999 | RDKit |
| 1.5373 | RDKit | |
| Molar Refractivity | 35.3968 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 113.084063972 g/mol | RDKit |
| Boiling Point | 85-88 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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60
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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 = 113.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO.
