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2D Structure
Also known as: (z)-4-bromo-3-oxo-2-methoxyiminobutyric acid, (2z)-4-bromo-2-methoxyimino-3-oxobutanoic acid, 79232-66-9, 75689-09-7
Molecular Formula
C5H6BrNO4
Molecular Weight
224.01  g/mol
InChI Key
AMTTUPGTZVAKBF-DAXSKMNVSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2Z)-4-bromo-2-methoxyimino-3-oxobutanoic acid
2.1.2 InChI
InChI=1S/C5H6BrNO4/c1-11-7-4(5(9)10)3(8)2-6/h2H2,1H3,(H,9,10)/b7-4-
2.1.3 InChI Key
AMTTUPGTZVAKBF-DAXSKMNVSA-N
2.1.4 Canonical SMILES
CON=C(C(=O)CBr)C(=O)O
2.1.5 Isomeric SMILES
CO/N=C(/C(=O)CBr)\C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. (z)-4-bromo-3-oxo-2-methoxyiminobutyric Acid

2. (2z)-4-bromo-2-methoxyimino-3-oxobutanoic Acid

3. 79232-66-9

4. 75689-09-7

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 224.01 g/mol
Molecular Formula C5H6BrNO4
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass222.94802 g/mol
Monoisotopic Mass222.94802 g/mol
Topological Polar Surface Area76 Ų
Heavy Atom Count11
Formal Charge0
Complexity201
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1