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Molecule
Nabumetone
CAS: 42924-53-8 · C15H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42924-53-8
- Molecular Formula
- C15H16O2
- Molecular Mass
- 228.29 g/mol
Identifiers
CAS Registry Number
42924-53-8
SMILES
COc1ccc2cc(CCC(C)=O)ccc2c1
InChI Key
BLXXJMDCKKHMKV-UHFFFAOYSA-N
InChI
InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3
Names and Synonyms
- Nabumetone Synonym
- Nabugesic 500 Synonym
- 2-Butanone, 4-(6-methoxy-2-naphthalenyl)- Synonym
- 4-(6-Methoxy-2-naphthalenyl)-2-butanone Synonym
- 4-(6-Methoxy-2-naphthyl)-2-butanone Synonym
- Nabumetone Synonym
- BRL 14777 Synonym
- Relafen Synonym
- Nabumeton Synonym
- 1-(2′-Methoxynaphth-6′-yl)butan-3-one Synonym
- Arthaxan Synonym
- Relifex Synonym
- Nabuser Synonym
- Balmox Synonym
- Consolan Synonym
- Relifen Synonym
- Gambaran Synonym
- Coxalgan Synonym
- Nabucox Synonym
- Nabuton VP Synonym
- Rodanol Synonym
- Relif Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.29099999999997 g/mol | RDKit | |
| 228.291 g/mol | RDKit | |
| Canonical SMILES | O=C(C)CCC1=CC=C2C=C(OC)C=CC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLXXJMDCKKHMKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80 °C | CAS Common Chemistry |
| Name | Nabumetone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.370000000000002 | RDKit |
| 3.37 | RDKit | |
| Molar Refractivity | 69.50200000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 228.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 228.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H16O2.
