| CAS Number | 1260837-23-7 |
| Catalog Number | AG00HIV2(AGN-PC-0WCEK9) |
| Chemical Name | 3-Bromo-4-(pyrrolidin-1-yl)benzonitrile |
| IUPAC Name | 3-bromo-4-pyrrolidin-1-ylbenzonitrile |
| InChI | InChI=1S/C11H11BrN2/c12-10-7-9(8-13)3-4-11(10)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2 |
| InChI Key | MEROEMNZRARNEP-UHFFFAOYSA-N |
| MDL Number | MFCD11038369 |
| Molecular Formula | C11H11BrN2 |
| Molecular Weight | 251.1224 |
| SMILES | N#Cc1ccc(c(c1)Br)N1CCCC1 |
| Synonyms | 3-bromo-4-(pyrrolidin-1-yl)benzonitrile,
1260837-23-7,
ZINC95081207,
AKOS017554414,
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| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 250.011g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.127g/mol |
| Monoisotopic Mass | 250.011g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 27A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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