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887593-99-9 | 3-Pyridinepropanenitrile,2-bromo-b-oxo-
CAS No: 887593-99-9 Catalog No: AG004D9H MDL No:
Product Description
Catalog Number:
AG004D9H
Chemical Name:
3-Pyridinepropanenitrile,2-bromo-b-oxo-
CAS Number:
887593-99-9
Molecular Formula:
C8H5BrN2O
Molecular Weight:
225.0421
IUPAC Name:
3-(2-bromopyridin-3-yl)-3-oxopropanenitrile
InChI:
InChI=1S/C8H5BrN2O/c9-8-6(2-1-5-11-8)7(12)3-4-10/h1-2,5H,3H2
InChI Key:
CPEWMXIVGMLEAQ-UHFFFAOYSA-N
SMILES:
Brc1ncccc1C(=O)CC#N
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.959g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
225.045g/mol
Monoisotopic Mass:
223.959g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
53.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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