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Molecule
N-[Tris(Hydroxymethyl)Methyl]Acrylamide
CAS: 13880-05-2 · C7H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13880-05-2
- Molecular Formula
- C7H13NO4
- Molecular Mass
- 175.18 g/mol
Identifiers
CAS Registry Number
13880-05-2
SMILES
C=CC(O)=NC(CO)(CO)CO
InChI Key
MVBJSQCJPSRKSW-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO4/c1-2-6(12)8-7(3-9,4-10)5-11/h2,9-11H,1,3-5H2,(H,8,12)
Names and Synonyms
- N-[Tris(Hydroxymethyl)Methyl]Acrylamide Common Name
- 2-Propenamide, N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]- Synonym
- Acrylamide, N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]- Synonym
- N-[2-Hydroxy-1,1-bis(hydroxymethyl)ethyl]-2-propenamide Synonym
- 2-Acrylamido-2-(hydroxymethyl)-1,3-propanediol Synonym
- Tris(hydroxymethyl)acrylamidomethane Synonym
- N-[Tris(hydroxymethyl)methyl]acrylamide Synonym
- N-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]acrylamide Synonym
- N-[2-Hydroxy-1,1-bis(hydroxymethyl)ethyl]propenamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.18 g/mol | CAS Common Chemistry |
| 175.184 g/mol | RDKit | |
| Canonical SMILES | O=C(C=C)NC(CO)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO4/c1-2-6(12)8-7(3-9,4-10)5-11/h2,9-11H,1,3-5H2,(H,8,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MVBJSQCJPSRKSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131-133 °C | CAS Common Chemistry |
| Name | N-[Tris(hydroxymethyl)methyl]acrylamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.28000000000002 Ų | RDKit |
| 93.28 Ų | RDKit | |
| LogP | -1.1554 | RDKit |
| Molar Refractivity | 44.249200000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 175.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 175.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO4.
