7-Bromo-1-butyl-2-methyl-1,3-benzodiazole-5-carbonitrile - CAS 1423037-54-0
Catalog: |
BB071473 |
Product Name: |
7-Bromo-1-butyl-2-methyl-1,3-benzodiazole-5-carbonitrile |
CAS: |
1423037-54-0 |
Synonyms: |
7-Bromo-1-butyl-2-methyl-1,3-benzodiazole-5-carbonitrile; 7-bromo-1-butyl-2-methylbenzimidazole-5-carbonitrile; 1H-Benzimidazole-5-carbonitrile, 7-bromo-1-butyl-2-methyl-; 7-bromo-1-butyl-2-methyl-1H-1,3-benzodiazole-5-carbonitrile |
IUPAC Name: | 7-bromo-1-butyl-2-methylbenzimidazole-5-carbonitrile |
Description: | 7-Bromo-1-butyl-2-methyl-1,3-benzodiazole-5-carbonitrile |
Molecular Weight: | 292.17 |
Molecular Formula: | C13H14BrN3 |
Canonical SMILES: | CCCCN1C(=NC2=C1C(=CC(=C2)C#N)Br)C |
InChI: | InChI=1S/C13H14BrN3/c1-3-4-5-17-9(2)16-12-7-10(8-15)6-11(14)13(12)17/h6-7H,3-5H2,1-2H3 |
InChI Key: | MGRNNFSGHAUAKS-UHFFFAOYSA-N |
Complexity: | 311 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 291.03711 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 291.03711 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 41.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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