| CAS Number | 383147-88-4 |
| Catalog Number | AG00IR92(AGN-PC-0WARTV) |
| Chemical Name | Compound 1T-0216 |
| IUPAC Name | [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 2-methylbenzoate |
| InChI | InChI=1S/C20H19N3O6/c1-13-6-2-3-7-15(13)20(24)29-21-18-9-5-4-8-16(18)17-11-10-14(22(25)26)12-19(17)23(27)28/h2-3,6-7,10-12,16H,4-5,8-9H2,1H3 |
| InChI Key | KDGAEPGEQCZROO-UHFFFAOYSA-N |
| MDL Number | MFCD03011811 |
| Molecular Formula | C20H19N3O6 |
| Molecular Weight | 397.3814 |
| SMILES | Cc(cccc1)c1C(ON=C(CCCC1)C1c(ccc([N+]([O-])=O)c1)c1[N+]([O-])=O)=O |
| Synonyms | 383147-88-4,
1-(2-{[(2-methylbenzoyl)oxy]imino}cyclohexyl)-2,4-dinitrobenzene,
AC1MVVAT,
Bionet1_004629,
[(1E)-2-(2,4-dinitrophenyl)cyclohexylidene]amino 2-methylbenzoate,
AKOS030244123,
MCULE-5156491393,
KS-00001U06,
[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 2-methylbenzoate,
ZINC04085549,
CID3739209,
|
| Complexity | 656 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 397.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 397.387g/mol |
| Monoisotopic Mass | 397.127g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 130A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 4.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number