| CAS Number | 1368715-58-5 |
| Catalog Number | AG009W97 |
| Chemical Name | tert-Butyl 6-nitro-3,4-dihydroquinoline-1(2H)-carboxylate |
| IUPAC Name | tert-butyl 6-nitro-3,4-dihydro-2H-quinoline-1-carboxylate |
| InChI | InChI=1S/C14H18N2O4/c1-14(2,3)20-13(17)15-8-4-5-10-9-11(16(18)19)6-7-12(10)15/h6-7,9H,4-5,8H2,1-3H3 |
| InChI Key | BWPXNUSEUAMUOF-UHFFFAOYSA-N |
| MDL Number | MFCD21983891 |
| Molecular Formula | C14H18N2O4 |
| Molecular Weight | 278.3037 |
| SMILES | CC(OC(N1C2=C(C=C([N+]([O-])=O)C=C2)CCC1)=O)(C)C |
| Synonyms | 1368715-58-5,
tert-Butyl 6-nitro-3,4-dihydroquinoline-1(2H)-carboxylate,
tert-butyl 6-nitro-1,2,3,4-tetrahydroquinoline-1-carboxylate,
ZINC82586206,
NE54899,
6-Nitro-3,4-dihydro-2H-quinoline-1-carboxylic acid tert-butyl ester,
|
| Complexity | 386 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 278.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.308g/mol |
| Monoisotopic Mass | 278.127g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 75.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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