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Molecule
4(3H)-Pyrimidinone
CAS: 51953-17-4 · C4H4N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51953-17-4
- Molecular Formula
- C4H4N2O
- Molecular Mass
- 96.09 g/mol
Identifiers
CAS Registry Number
51953-17-4
SMILES
Oc1ccncn1
InChI Key
DNCYBUMDUBHIJZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
Names and Synonyms
- 4(3H)-Pyrimidinone Systematic Name
- 4(3H)-Pyrimidinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.09 g/mol | CAS Common Chemistry |
| 96.089 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=DNCYBUMDUBHIJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | 4(3H)-Pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 0.18219999999999992 | RDKit |
| 0.1822 | RDKit | |
| Molar Refractivity | 23.696799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 96.032362748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 96.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4N2O.
