| CAS Number | 1381944-43-9 |
| Catalog Number | AG001871(AGN-PC-0WADWU) |
| Chemical Name | Methyl 4-[(ethoxycarbonylmethyl)amino]-3-nitrobenzoate |
| IUPAC Name | methyl 4-[(2-ethoxy-2-oxoethyl)amino]-3-nitrobenzoate |
| InChI | InChI=1S/C12H14N2O6/c1-3-20-11(15)7-13-9-5-4-8(12(16)19-2)6-10(9)14(17)18/h4-6,13H,3,7H2,1-2H3 |
| InChI Key | LHVJHRILVDYQAX-UHFFFAOYSA-N |
| MDL Number | MFCD22375026 |
| Molecular Formula | C12H14N2O6 |
| Molecular Weight | 282.2494 |
| SMILES | CCOC(=O)CNc1ccc(cc1[N+](=O)[O-])C(=O)OC |
| Synonyms | 1381944-43-9,
Methyl 4-[(ethoxycarbonylmethyl)amino]-3-nitrobenzoate,
Methyl 4-((2-ethoxy-2-oxoethyl)amino)-3-nitrobenzoate,
methyl 4-[(2-ethoxy-2-oxoethyl)amino]-3-nitrobenzoate,
ACMC-209cfz,
CTK8B0713,
DTXSID50743036,
ANW-20397,
MFCD22375026,
ZINC85210130,
AJ-126442,
AX8243228,
TC-109142,
V2817,
B-9147,
Methyl 4-((2-ethoxy-2-oxoethyl)-amino)-3-nitrobenzoate,
Benzoic acid, 4-[(2-ethoxy-2-oxoethyl)amino]-3-nitro-, methyl ester,
C12H14N2O6,
Methyl4-((2-ethoxy-2-oxoethyl)amino)-3-nitrobenzoate,
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| Complexity | 367 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.252g/mol |
| Monoisotopic Mass | 282.085g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 110A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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