CAS
887268-20-4 Purity
96%
887268-20-4 Purity
96%
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5-Bromo-beta-oxo-3-pyridinepropanenitrile
CAS
887594-04-9
Catalog Number
ACM887594049
Category
Bromine Series
Molecular Formula
C8H5BrN2O
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Specification
Synonyms
5-Bromo-beta-oxo-3-pyridinepropanenitrile;3-(5-Bromo-pyridin-3-yl)-3-oxo-propionitrile
What is the molecular formula of the compound?
The molecular formula is C8H5BrN2O.
What is the molecular weight of the compound?
The molecular weight is 225.04 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 3-(5-bromopyridin-3-yl)-3-oxopropanenitrile.
What is the InChI of the compound?
The InChI is InChI=1S/C8H5BrN2O/c9-7-3-6(4-11-5-7)8(12)1-2-10/h3-5H,1H2.
What is the InChIKey of the compound?
The InChIKey is MIXBXJZVCUVVCI-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES is C1=C(C=NC=C1Br)C(=O)CC#N.
What is the CAS number of the compound?
The CAS number is 887594-04-9.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 1.1.
What is the hydrogen bond donor count of the compound?
The hydrogen bond donor count is 0.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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