| CAS Number | 1393102-03-8 |
| Catalog Number | AG019EXH(AGN-PC-0WG3P4) |
| Chemical Name | Methyl 2-methyl-2-(3-methyl-4-nitro-1H-pyrazol-1-YL)propanoate |
| IUPAC Name | methyl 2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propanoate |
| InChI | InChI=1S/C9H13N3O4/c1-6-7(12(14)15)5-11(10-6)9(2,3)8(13)16-4/h5H,1-4H3 |
| InChI Key | RRNRDMIVNVNMJH-UHFFFAOYSA-N |
| MDL Number | MFCD23162010 |
| Molecular Formula | C9H13N3O4 |
| Molecular Weight | 227.2172 |
| SMILES | COC(=O)C(C)(C)n1cc(c(C)n1)[N+]([O-])=O |
| Synonyms | METHYL 2-METHYL-2-(3-METHYL-4-NITRO-1H-PYRAZOL-1-YL)PROPANOATE,
1393102-03-8,
SCHEMBL20555074,
MFCD23162010,
ZINC309150170,
CS-0035829,
methyl 2-methyl-2-(3-methyl-4-nitro-1H-pyrazol-1-yl)propanoate(WXC06707),
|
| Complexity | 300 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 227.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 227.22g/mol |
| Monoisotopic Mass | 227.091g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 89.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
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