| CAS Number | 36567-87-0 |
| Catalog Number | AG019F16(AGN-PC-00DATF) |
| Chemical Name | 2-(2-Nitrophenyl)quinazolin-4(3h)-one |
| IUPAC Name | 2-(2-nitrophenyl)-3H-quinazolin-4-one |
| InChI | InChI=1S/C14H9N3O3/c18-14-9-5-1-3-7-11(9)15-13(16-14)10-6-2-4-8-12(10)17(19)20/h1-8H,(H,15,16,18) |
| InChI Key | XRUALMVDXOBYSP-UHFFFAOYSA-N |
| MDL Number | MFCD17214680 |
| Molecular Formula | C14H9N3O3 |
| Molecular Weight | 267.2396 |
| SMILES | O=c1[nH]c(nc2c1cccc2)c1ccccc1[N+](=O)[O-] |
| Synonyms | 2-(2-nitrophenyl)quinazolin-4(3h)-one,
CHEMBL3289116,
36567-87-0,
SCHEMBL12591965,
BDBM50019212,
2-(2-nitrophenyl)-3H-quinazolin-4-one,
2-(2-Nitrophenyl)-4(3H)-quinazolinone,
CS-0062116,
CID11644694,
2-(2-nitrophenyl)-1H-quinazolin-4-one,
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| Complexity | 443 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 267.064g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 267.244g/mol |
| Monoisotopic Mass | 267.064g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 87.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
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