| CAS Number | 1365272-90-7 |
| Catalog Number | AG00HUMP(AGN-PC-0WNW58) |
| Chemical Name | 2-Bromo-6-(tert-butylamino)benzonitrile |
| IUPAC Name | 2-bromo-6-(tert-butylamino)benzonitrile |
| InChI | InChI=1S/C11H13BrN2/c1-11(2,3)14-10-6-4-5-9(12)8(10)7-13/h4-6,14H,1-3H3 |
| InChI Key | GRPLPXAHLFBGOD-UHFFFAOYSA-N |
| MDL Number | MFCD21609674 |
| Molecular Formula | C11H13BrN2 |
| Molecular Weight | 253.1383 |
| SMILES | N#Cc1c(cccc1Br)NC(C)(C)C |
| Synonyms | 2-Bromo-6-(tert-butylamino)benzonitrile,
1365272-90-7,
MFCD21609674,
ZINC95495720,
AKOS026672998,
|
| Complexity | 235 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.026g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.143g/mol |
| Monoisotopic Mass | 252.026g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 35.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
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