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Molecule
1,3-Dihydro-2H-Imidazol-2-One
CAS: 5918-93-4 · C3H4N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5918-93-4
- Molecular Formula
- C3H4N2O
- Molecular Mass
- 84.08 g/mol
Identifiers
CAS Registry Number
5918-93-4
SMILES
Oc1ncc[nH]1
InChI Key
AICIYIDUYNFPRY-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
Names and Synonyms
- 1,3-Dihydro-2H-Imidazol-2-One Synonym
- 2H-Imidazol-2-one, 1,3-dihydro- Synonym
- 4-Imidazolin-2-one Synonym
- 1,3-Dihydro-2H-imidazol-2-one Synonym
- ENT 27439 Synonym
- Shell SD 8591 Synonym
- SD 8591 Synonym
- 2-Hydroxyimidazole Synonym
- Imidazol-2-ol Synonym
- 1,3-Dihydroimidazol-2-one Synonym
- NSC 111046 Synonym
- 2,3-Dihydro-1H-imidazol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.08 g/mol | CAS Common Chemistry |
| 84.078 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=AICIYIDUYNFPRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240-243 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-2H-imidazol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.910000000000004 Ų | RDKit |
| 48.91 Ų | RDKit | |
| 44.62 Ų | chempirical lib | |
| LogP | 0.1152999999999999 | RDKit |
| 0.1153 | RDKit | |
| Molar Refractivity | 20.252499999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 84.032362748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 84.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N2O.
