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Molecule
N-(Hydroxymethyl)-3,4,5,6-Tetrahydrophthalimide
CAS: 4887-42-7 · C9H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4887-42-7
- Molecular Formula
- C9H11NO3
- Molecular Mass
- 181.19 g/mol
Identifiers
CAS Registry Number
4887-42-7
SMILES
O=C1C2=C(CCCC2)C(=O)N1CO
InChI Key
QQHOVRKETYPQHY-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h11H,1-5H2
Names and Synonyms
- N-(Hydroxymethyl)-3,4,5,6-Tetrahydrophthalimide Synonym
- N-(Hydroxymethyl)-1-cyclohexene-1,2-dicarboximide Synonym
- 1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrahydro-2-(hydroxymethyl)- Synonym
- 1-Cyclohexene-1,2-dicarboximide, N-(hydroxymethyl)- Synonym
- 4,5,6,7-Tetrahydro-2-(hydroxymethyl)-1H-isoindole-1,3(2H)-dione Synonym
- N-(Hydroxymethyl)-3,4,5,6-tetrahydrophthalimide Synonym
- (3,4,5,6-Tetrahydrophthalamido)methanol Synonym
- (3,4,5,6-Tetrahydrophthalimido)methanol Synonym
- 3,4,5,6-Tetrahydrophthalimidomethyl alcohol Synonym
- 2-(Hydroxymethyl)-4,5,6,7-tetrahydroisoindole-1,3-dione Synonym
- 2-(Hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.19 g/mol | CAS Common Chemistry |
| 181.191 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(C(=O)N1CO)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h11H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QQHOVRKETYPQHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-82 °C | CAS Common Chemistry |
| Name | N-(Hydroxymethyl)-3,4,5,6-tetrahydrophthalimide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | 0.17560000000000003 | RDKit |
| 0.1756 | RDKit | |
| Molar Refractivity | 44.43280000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 181.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 181.19 g/mol. Edit any field — others recompute live.
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