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4-Chloro-7-Methoxy-6-Nitroquinazoline
CAS: 55496-69-0 | C9H6ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55496-69-0
Molecular Formula:
C9H6ClN3O3
Molecular Mass:
239.62 g/mol
Names and Synonyms:
4-Chloro-7-Methoxy-6-Nitroquinazoline
Quinazoline, 4-chloro-7-methoxy-6-nitro-
4-Chloro-7-methoxy-6-nitroquinazoline
Identifiers:
SMILES:
COc1cc2ncnc(Cl)c2cc1[N+](=O)[O-]
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
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 | 239.62 g/mol | CAS Common Chemistry |
| 239.618 g/mol | RDKit | |
| 239.009768732 g/mol | RDKit | |
| 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 |
| LogP | 2.2 | RDKit |
| Molar Refractivity | 57.75440000000001 | RDKit |
