Back to Search
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
Names and Synonyms:
Nabumetone
Nabugesic 500
2-Butanone, 4-(6-methoxy-2-naphthalenyl)-
4-(6-Methoxy-2-naphthalenyl)-2-butanone
4-(6-Methoxy-2-naphthyl)-2-butanone
Nabumetone
BRL 14777
Relafen
Nabumeton
1-(2′-Methoxynaphth-6′-yl)butan-3-one
Arthaxan
Relifex
Nabuser
Balmox
Consolan
Relifen
Gambaran
Coxalgan
Nabucox
Nabuton VP
Rodanol
Relif
Identifiers:
SMILES:
COc1ccc2cc(CCC(C)=O)ccc2c1
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
Key Properties
Melting Point
80 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.29099999999997 g/mol | RDKit | |
| 228.115029752 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 |
| Molar Refractivity | 69.50200000000004 | RDKit |
