| CAS Number | 234751-01-0 |
| Catalog Number | AG00BIHC(AGN-PC-0NGJ61) |
| Chemical Name | Methyl 4-(butylamino)-3-nitrobenzoate |
| IUPAC Name | methyl 4-(butylamino)-3-nitrobenzoate |
| InChI | InChI=1S/C12H16N2O4/c1-3-4-7-13-10-6-5-9(12(15)18-2)8-11(10)14(16)17/h5-6,8,13H,3-4,7H2,1-2H3 |
| InChI Key | QGEXRMYIFRHRCZ-UHFFFAOYSA-N |
| MDL Number | MFCD22574964 |
| Molecular Formula | C12H16N2O4 |
| Molecular Weight | 252.2664 |
| SMILES | CCCCNc1ccc(cc1[N+](=O)[O-])C(=O)OC |
| Synonyms | Methyl 4-(butylamino)-3-nitrobenzoate,
234751-01-0,
N-butyl-4-methoxycarbonyl-2-nitroaniline,
ZINC38294520,
V4566,
3-Nitro-4-(butylamino)benzoic acid methyl ester,
C12H16N2O4,
Methyl 4-butylamino-3-nitro-benzoate,
CID11139612,
CJ-19203,
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| Complexity | 290 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.111007g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.27g/mol |
| Monoisotopic Mass | 252.111007g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 84.2Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
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Certificate of Analysis
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