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CHEMISTRY

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Also known as: 111230-59-2, 4-chloro-2-(methoxyimino)-3-oxobutanoic acid, (z)-4-chloro-2-methoxyimino-3-oxobutanoic acid, Butanoic acid,4-chloro-2-(methoxyimino)-3-oxo-, (2z)-, (z)-4-chloro-2-methoxyimino-3-oxobutanoicacid, Dtxsid70699581

Molecular Formula

C₅H₆ClNO₄

Molecular Weight

179.56 g/mol

InChI Key

QWNGESOREPKWTG-UHFFFAOYSA-N

CAS 111230-59-2

1 2D Structure

CAS 111230-59-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-2-methoxyimino-3-oxobutanoic acid

2.1.2 InChI

InChI=1S/C5H6ClNO4/c1-11-7-4(5(9)10)3(8)2-6/h2H2,1H3,(H,9,10)

2.1.3 InChI Key

QWNGESOREPKWTG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CON=C(C(=O)CCl)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 111230-59-2

2. 4-chloro-2-(methoxyimino)-3-oxobutanoic Acid

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

4. Butanoic Acid,4-chloro-2-(methoxyimino)-3-oxo-, (2z)-

5. (z)-4-chloro-2-methoxyimino-3-oxobutanoicacid

6. Dtxsid70699581

7. Zinc256081509

8. 4-chloro-2-methoxyimino-3-oxobutyric Acid

9. A802326

10. 4-chloranyl-2-methoxyimino-3-oxidanylidene-butanoic Acid

2.3 Create Date

2011-10-30

3 Chemical and Physical Properties

Molecular Formula	C₅H₆ClNO₄
Molecular Weight	179.56 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	178.9985354 g/mol
Monoisotopic Mass	178.9985354 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	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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