| CAS Number | 1820706-62-4 |
| Catalog Number | AG00I0Y3 |
| Chemical Name | 7-Bromo-2-methyl-1-propyl-1,3-benzodiazole-5-carbonitrile |
| IUPAC Name | 7-bromo-2-methyl-1-propylbenzimidazole-5-carbonitrile |
| InChI | InChI=1S/C12H12BrN3/c1-3-4-16-8(2)15-11-6-9(7-14)5-10(13)12(11)16/h5-6H,3-4H2,1-2H3 |
| InChI Key | NFOAGGYLIDJMAG-UHFFFAOYSA-N |
| MDL Number | MFCD25953929 |
| Molecular Formula | C12H12BrN3 |
| Molecular Weight | 278.1478 |
| SMILES | CCCn1c(C)nc2c1c(Br)cc(c2)C#N |
| Synonyms | 7-Bromo-2-methyl-1-propyl-1,3-benzodiazole-5-carbonitrile,
1820706-62-4,
ZINC95496123,
Y2886,
7-Bromo-2-methyl-1-propyl-1H-benzo[d]imidazole-5-carbonitrile,
C12H12BrN3,
7-bromo-2-methyl-1-propylbenzimidazole-5-carbonitrile,
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| Complexity | 298 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 277.02146g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.15g/mol |
| Monoisotopic Mass | 277.02146g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 41.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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