| CAS Number | 68502-46-5 |
| Catalog Number | AG00FGYY(AGN-PC-0NHO0D) |
| Chemical Name | Methyl 4-(benzylamino)-3-nitrobenzoate |
| IUPAC Name | methyl 4-(benzylamino)-3-nitrobenzoate |
| InChI | InChI=1S/C15H14N2O4/c1-21-15(18)12-7-8-13(14(9-12)17(19)20)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3 |
| InChI Key | BNMKQLDYASAJKI-UHFFFAOYSA-N |
| MDL Number | MFCD09862452 |
| Molecular Formula | C15H14N2O4 |
| Molecular Weight | 286.2827 |
| SMILES | O=C(OC)C1=CC=C(NCC2=CC=CC=C2)C([N+]([O-])=O)=C1 |
| Synonyms | Methyl 4-(benzylamino)-3-nitrobenzoate,
68502-46-5,
4-Benzylamino-3-nitro-benzoic acid methyl ester,
SCHEMBL15687598,
KM5712,
ZINC22124327,
AKOS002391296,
CJ-17342,
BB 0246399,
V7283,
3-Nitro-4-(benzylamino)benzoic acid methyl ester,
4-Benzylamino-3-nitro-benzoic acid methyl ester,
C15H14N2O4,
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| Complexity | 363 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 286.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 286.287g/mol |
| Monoisotopic Mass | 286.095g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 84.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
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