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Molecule
6,7-Bis(2-Methoxyethoxy)Quinazolin-4(3H)-One
CAS: 179688-29-0 · C14H18N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 179688-29-0
- Molecular Formula
- C14H18N2O5
- Molecular Mass
- 294.31 g/mol
Identifiers
CAS Registry Number
179688-29-0
SMILES
COCCOc1cc2ncnc(O)c2cc1OCCOC
InChI Key
PMQWTUWLIGJTQD-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N2O5/c1-18-3-5-20-12-7-10-11(15-9-16-14(10)17)8-13(12)21-6-4-19-2/h7-9H,3-6H2,1-2H3,(H,15,16,17)
Names and Synonyms
- 6,7-Bis(2-Methoxyethoxy)Quinazolin-4(3H)-One Synonym
- 4(3H)-Quinazolinone, 6,7-bis(2-methoxyethoxy)- Synonym
- 4(1H)-Quinazolinone, 6,7-bis(2-methoxyethoxy)- Synonym
- 6,7-Bis(2-methoxyethoxy)-4(3H)-quinazolinone Synonym
- 6,7-Di(2-methoxyethoxy)-3,4-dihydroquinazolin-4-one Synonym
- 6,7-Bis(2-methoxyethoxy)-3,4-dihydroquinazolin-4-one Synonym
- 6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one Synonym
- 6,7-Bis(2-methoxyethoxy)-quinazoline-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.31 g/mol | CAS Common Chemistry |
| 294.3070000000001 g/mol | RDKit | |
| 294.307 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC2=CC(OCCOC)=C(OCCOC)C=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O5/c1-18-3-5-20-12-7-10-11(15-9-16-14(10)17)8-13(12)21-6-4-19-2/h7-9H,3-6H2,1-2H3,(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=PMQWTUWLIGJTQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182 °C | CAS Common Chemistry |
| Name | 6,7-Bis(2-methoxyethoxy)quinazolin-4(3H)-one | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.93 Ų | RDKit |
| 81.87 Ų | chempirical lib | |
| LogP | 1.3858 | RDKit |
| 1.38 | chempirical lib | |
| Molar Refractivity | 75.94480000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 294.121571676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 294.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18N2O5.
