| CAS Number | 1187055-95-3 |
| Catalog Number | AG0099NO(AGN-PC-0WG47X) |
| Chemical Name | 5-Methyl-3-(3-Nitropyridin-4-Yl)Cyclohex-2-Enone |
| IUPAC Name | 5-methyl-3-(3-nitropyridin-4-yl)cyclohex-2-en-1-one |
| InChI | InChI=1S/C12H12N2O3/c1-8-4-9(6-10(15)5-8)11-2-3-13-7-12(11)14(16)17/h2-3,6-8H,4-5H2,1H3 |
| InChI Key | RHNNTVMBECGTHN-UHFFFAOYSA-N |
| MDL Number | MFCD29917034 |
| Molecular Formula | C12H12N2O3 |
| Molecular Weight | 232.2353 |
| SMILES | CC1CC(=O)C=C(C1)c1ccncc1[N+]([O-])=O |
| Synonyms | 5-methyl-3-(3-nitropyridin-4-yl)cyclohex-2-enone,
1187055-95-3,
5-methyl-3-(3-nitropyridin-4-yl)cyclohex-2-en-1-one,
SCHEMBL1712001,
RHNNTVMBECGTHN-UHFFFAOYSA-N,
MFCD29917034,
AKOS027255972,
TZ000719,
CS-0020706,
5-methyl-3-(3-nitropyridin-4-yl) cyclohex-2-enone,
A1-09903,
(+/-)-5-methyl-3-(3-nitropyridin-4-yl)cyclohex-2-enone,
(plusmn)-5-methyl-3-(3-nitropyridin-4-yl)cyclohex-2-enone,
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| Complexity | 359 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.239g/mol |
| Monoisotopic Mass | 232.085g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 75.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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