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Molecule
1,3-Dihydro-4-Methyl-2H-Imidazol-2-One
CAS: 1192-34-3 · C4H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1192-34-3
- Molecular Formula
- C4H6N2O
- Molecular Mass
- 98.10 g/mol
Identifiers
CAS Registry Number
1192-34-3
SMILES
Cc1cnc(O)[nH]1
InChI Key
MCSCIFLXNFLCDV-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N2O/c1-3-2-5-4(7)6-3/h2H,1H3,(H2,5,6,7)
Names and Synonyms
- 1,3-Dihydro-4-Methyl-2H-Imidazol-2-One Systematic Name
- 2H-Imidazol-2-one, 1,3-dihydro-4-methyl- Synonym
- 4-Imidazolin-2-one, 4-methyl- Synonym
- 1,3-Dihydro-4-methyl-2H-imidazol-2-one Synonym
- 4-Methyl-4-imidazolin-2-one Synonym
- 4-Methyl-2-(1H)imidazolone Synonym
- NSC 186756 Synonym
- 2-Hydroxy-4-methyl-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.10 g/mol | CAS Common Chemistry |
| 98.10499999999999 g/mol | RDKit | |
| 98.105 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N2O/c1-3-2-5-4(7)6-3/h2H,1H3,(H2,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=MCSCIFLXNFLCDV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202.5-204.5 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-4-methyl-2H-imidazol-2-one | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.42371999999999993 | RDKit |
| 0.4237 | RDKit | |
| Molar Refractivity | 24.989499999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 98.048012812 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.
External Resources
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MW = 98.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6N2O.
