| CAS Number | 76629-45-3 |
| Catalog Number | AG00G3F0(AGN-PC-0UA564) |
| Chemical Name | 3-Methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole |
| IUPAC Name | 3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole |
| InChI | InChI=1S/C9H7N3O3/c1-6-10-9(15-11-6)7-3-2-4-8(5-7)12(13)14/h2-5H,1H3 |
| InChI Key | XXKKFKQALFBXHQ-UHFFFAOYSA-N |
| MDL Number | MFCD08443718 |
| Molecular Formula | C9H7N3O3 |
| Molecular Weight | 205.1702 |
| SMILES | Cc1noc(n1)c1cccc(c1)[N+](=O)[O-] |
| Synonyms | 3-methyl-5-(3-nitrophenyl)-1,2,4-oxadiazole,
76629-45-3,
3-[4-(3-METHYL)OXADIZOLYL]-NITRO BENZENE,
SCHEMBL12653007,
ZINC15809974,
3-[4- OXADIZOLYL]-NITROBENZENE,
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| Complexity | 243 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 205.049g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.173g/mol |
| Monoisotopic Mass | 205.049g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 84.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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