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Molecule
7-Chloro-6-Nitro-4(3H)-Quinazolinone
CAS: 53449-14-2 · C8H4ClN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53449-14-2
- Molecular Formula
- C8H4ClN3O3
- Molecular Mass
- 225.59 g/mol
Identifiers
CAS Registry Number
53449-14-2
SMILES
O=[N+]([O-])c1cc2c(O)ncnc2cc1Cl
InChI Key
URDYTQYZXZKBQT-UHFFFAOYSA-N
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)
Names and Synonyms
- 7-Chloro-6-Nitro-4(3H)-Quinazolinone Synonym
- 4(3H)-Quinazolinone, 7-chloro-6-nitro- Synonym
- 4(1H)-Quinazolinone, 7-chloro-6-nitro- Synonym
- 7-Chloro-6-nitro-4(3H)-quinazolinone Synonym
- 7-Chloro-6-nitro-4(3H)-quinazolone Synonym
- 6-Nitro-7-chloro-3,4-dihydroquinazolin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.59 g/mol | CAS Common Chemistry |
| 225.591 g/mol | RDKit | |
| 225.588 g/mol | chempirical lib | |
| 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 |
| 83.25 Ų | chempirical lib | |
| LogP | 1.8969999999999998 | RDKit |
| 1.897 | RDKit | |
| Molar Refractivity | 52.86720000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.994118668 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.
External Resources
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MW = 225.59 g/mol. Edit any field — others recompute live.
