Compound Summary for: CID 70680385

Molecular Formula: C7H7BrClNO   Molecular Weight: 236.49358   InChIKey: FFMVAIBADRNRJD-UHFFFAOYSA-N
Compound Information
CID 70680385
Create Date: 2013-01-14
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 236.49358 [g/mol]
Molecular FormulaC7H7BrClNO
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count2
Exact Mass234.939954
MonoIsotopic Mass234.939954
Topological Polar Surface Area30
Heavy Atom Count11
Formal Charge0
Complexity127
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Name2-bromo-1-pyridin-3-ylethanone;hydrochloride
InChIInChI=1S/C7H6BrNO.ClH/c8-4-7(10)6-2-1-3-9-5-6;/h1-3,5H,4H2;1H
InChIKeyFFMVAIBADRNRJD-UHFFFAOYSA-N
Canonical SMILESC1=CC(=CN=C1)C(=O)CBr.Cl
Isomeric SMILESC1=CC(=CN=C1)C(=O)CBr.Cl
Old Version Substance Information