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Molecule
4-Chloro-7-Methoxy-6-Nitroquinazoline
CAS: 55496-69-0 · C9H6ClN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55496-69-0
- Molecular Formula
- C9H6ClN3O3
- Molecular Mass
- 239.62 g/mol
Identifiers
CAS Registry Number
55496-69-0
SMILES
COc1cc2ncnc(Cl)c2cc1[N+](=O)[O-]
InChI Key
MJFJWOAETHEGGW-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClN3O3/c1-16-8-3-6-5(2-7(8)13(14)15)9(10)12-4-11-6/h2-4H,1H3
Names and Synonyms
- 4-Chloro-7-Methoxy-6-Nitroquinazoline Systematic Name
- Quinazoline, 4-chloro-7-methoxy-6-nitro- Synonym
- 4-Chloro-7-methoxy-6-nitroquinazoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.62 g/mol | CAS Common Chemistry |
| 239.618 g/mol | RDKit | |
| 239.615 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=2C(Cl)=NC=NC2C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClN3O3/c1-16-8-3-6-5(2-7(8)13(14)15)9(10)12-4-11-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MJFJWOAETHEGGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-7-methoxy-6-nitroquinazoline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.15 Ų | RDKit |
| 72.25 Ų | chempirical lib | |
| LogP | 2.2 | RDKit |
| Molar Refractivity | 57.75440000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 239.009768732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 239.62 g/mol. Edit any field — others recompute live.
