CAS 79232-66-9

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 Formula	C₅H₆BrNO₄
Molecular Weight	224.01 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	222.94802 g/mol
Monoisotopic Mass	222.94802 g/mol
Topological Polar Surface Area	76 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	201
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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