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Molecule
5-(3-Methylphenoxy)-2(1H)-Pyrimidinone
CAS: 41964-07-2 · C11H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41964-07-2
- Molecular Formula
- C11H10N2O2
- Molecular Mass
- 202.21 g/mol
Identifiers
CAS Registry Number
41964-07-2
SMILES
Cc1cccc(Oc2cnc(O)nc2)c1
InChI Key
HJQILFPVRNHTIG-UHFFFAOYSA-N
InChI
InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)
Names and Synonyms
- 5-(3-Methylphenoxy)-2(1H)-Pyrimidinone Systematic Name
- 2(1H)-Pyrimidinone, 5-(3-methylphenoxy)- Synonym
- 5-(3-Methylphenoxy)-2(1H)-pyrimidinone Synonym
- Tolimidone Synonym
- CP 26154 Synonym
- NSC 314335 Synonym
- MLR 1023 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.21 g/mol | CAS Common Chemistry |
| 202.213 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CC(OC2=CC=CC(=C2)C)=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=HJQILFPVRNHTIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 5-(3-Methylphenoxy)-2(1H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.24 Ų | RDKit |
| 54.18 Ų | chempirical lib | |
| LogP | 2.28292 | RDKit |
| 2.2829 | RDKit | |
| Molar Refractivity | 54.949800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 202.07422756 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
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MW = 202.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10N2O2.
