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Molecule
Dazoxiben
CAS: 78218-09-4 · C12H12N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78218-09-4
- Molecular Formula
- C12H12N2O3
- Molecular Mass
- 232.24 g/mol
Identifiers
CAS Registry Number
78218-09-4
SMILES
O=C(O)c1ccc(OCCn2ccnc2)cc1
InChI Key
XQGZSYKGWHUSDH-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
Names and Synonyms
- Dazoxiben Common Name
- Benzoic acid, 4-[2-(1H-imidazol-1-yl)ethoxy]- Synonym
- 4-[2-(1H-Imidazol-1-yl)ethoxy]benzoic acid Synonym
- Dazoxiben Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.24 g/mol | CAS Common Chemistry |
| 232.239 g/mol | RDKit | |
| 233.247 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dazoxiben | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(OCCN2C=NC=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=XQGZSYKGWHUSDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dazoxiben | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.35 Ų | RDKit |
| LogP | 1.6602999999999997 | RDKit |
| 1.6603 | RDKit | |
| Molar Refractivity | 61.12330000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 232.084792244 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 = 232.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O3.
