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7-Chloro-6-Nitro-4(3H)-Quinazolinone
CAS: 53449-14-2 | C8H4ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53449-14-2
Molecular Formula:
C8H4ClN3O3
Molecular Mass:
225.59 g/mol
Names and Synonyms:
7-Chloro-6-Nitro-4(3H)-Quinazolinone
4(3H)-Quinazolinone, 7-chloro-6-nitro-
4(1H)-Quinazolinone, 7-chloro-6-nitro-
7-Chloro-6-nitro-4(3H)-quinazolinone
7-Chloro-6-nitro-4(3H)-quinazolone
6-Nitro-7-chloro-3,4-dihydroquinazolin-4-one
Identifiers:
SMILES:
O=[N+]([O-])c1cc2c(O)ncnc2cc1Cl
InChI:
InChI=1S/C8H4ClN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13)
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 | 225.59 g/mol | CAS Common Chemistry |
| 225.591 g/mol | RDKit | |
| 224.994118668 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC2=CC(Cl)=C(C=C12)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClN3O3/c9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6/h1-3H,(H,10,11,13) | CAS Common Chemistry |
| InChI Key | InChIKey=URDYTQYZXZKBQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Chloro-6-nitro-4(3H)-quinazolinone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.15 Ų | RDKit |
| LogP | 1.8969999999999998 | RDKit |
| Molar Refractivity | 52.86720000000001 | RDKit |
