| CAS Number | 1437794-68-7 |
| Catalog Number | AG00AQHA |
| Chemical Name | 7-Bromo-1-butyl-1,3-benzodiazole-5-carbonitrile |
| IUPAC Name | 7-bromo-1-butylbenzimidazole-5-carbonitrile |
| InChI | InChI=1S/C12H12BrN3/c1-2-3-4-16-8-15-11-6-9(7-14)5-10(13)12(11)16/h5-6,8H,2-4H2,1H3 |
| InChI Key | PJNBAMLEOLGQCR-UHFFFAOYSA-N |
| MDL Number | MFCD24448837 |
| Molecular Formula | C12H12BrN3 |
| Molecular Weight | 278.1478 |
| SMILES | CCCCn1cnc2c1c(Br)cc(c2)C#N |
| Synonyms | 7-Bromo-1-butyl-1,3-benzodiazole-5-carbonitrile,
1437794-68-7,
ZINC95496092,
V3284,
C12H12BrN3,
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| Complexity | 285 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 277.021g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.153g/mol |
| Monoisotopic Mass | 277.021g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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