| CAS Number | 956003-76-2 |
| Catalog Number | AG00IJ83(AGN-PC-0IB9MF) |
| Chemical Name | 5-Bromoisoquinoline-1-carbonitrile |
| IUPAC Name | 5-bromoisoquinoline-1-carbonitrile |
| InChI | InChI=1S/C10H5BrN2/c11-9-3-1-2-8-7(9)4-5-13-10(8)6-12/h1-5H |
| InChI Key | OBSFYBWGRFGYGY-UHFFFAOYSA-N |
| MDL Number | MFCD17215757 |
| Molecular Formula | C10H5BrN2 |
| Molecular Weight | 233.0641 |
| SMILES | N#CC1=NC=CC2=C1C=CC=C2Br |
| Synonyms | 5-Bromoisoquinoline-1-carbonitrile,
956003-76-2,
5-Bromo-isoquinoline-1-carbonitrile,
SCHEMBL4856952,
DTXSID30740023,
OBSFYBWGRFGYGY-UHFFFAOYSA-N,
6480AC,
MFCD17215757,
ZINC72207001,
1-Isoquinolinecarbonitrile, 5-bromo-,
AKOS016009820,
FCH1358546,
AM807596,
AJ-120668,
AX8167255,
DB-080307,
FT-0754912,
W-4987,
C10H5BrN2,
5-BROMO-6-METHYLISOQUINOLINE,
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| Complexity | 232 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.964g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.068g/mol |
| Monoisotopic Mass | 231.964g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 36.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number