Back to Search
Molecule
5-Chloro-2(1H)-Pyrimidinone
CAS: 54326-16-8 · C4H3ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54326-16-8
- Molecular Formula
- C4H3ClN2O
- Molecular Mass
- 130.53 g/mol
Identifiers
CAS Registry Number
54326-16-8
SMILES
Oc1ncc(Cl)cn1
InChI Key
OCSYCDVQABSEPJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H3ClN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
Names and Synonyms
- 5-Chloro-2(1H)-Pyrimidinone Systematic Name
- 2(1H)-Pyrimidinone, 5-chloro- Synonym
- 2-Pyrimidinol, 5-chloro- Synonym
- 5-Chloro-2(1H)-pyrimidinone Synonym
- 5-Chloropyrimidin-2-one Synonym
- NY 3000 Synonym
- 5-Chloro-2-hydroxypyrimidine Synonym
- 2-Oxo-5-chloropyrimidine Synonym
- 5-Chloro-2-pyrimidone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.53 g/mol | CAS Common Chemistry |
| 130.534 g/mol | RDKit | |
| 130.531 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=CC(Cl)=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3ClN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OCSYCDVQABSEPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-238 °C (decomp) | CAS Common Chemistry |
| Name | 5-Chloro-2(1H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.8355999999999997 | RDKit |
| 0.8356 | RDKit | |
| Molar Refractivity | 28.706799999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 129.993390396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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
Convert
Quick conversion
MW = 130.53 g/mol. Edit any field — others recompute live.
