2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid

C9H7ClFNO3 — CID 81159898

IUPAC2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H7ClFNO3/c10-7-3-6(1-2-8(7)11)4-12-15-5-9(13)14/h1-4H,5H2,(H,13,14)/b12-4+
InChIKeyZURXXRRCSWPVTB-UUILKARUSA-N
MW231.61 g/mol
LogP1.91
Rot. Bonds4

About 2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid

2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid (PubChem CID 81159898) has the molecular formula C9H7ClFNO3 and a molecular weight of 231.61 g/mol. Its IUPAC name is 2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid
PubChem CID81159898
Molecular FormulaC9H7ClFNO3
Molecular Weight231.61 g/mol
Exact Mass231.01
IUPAC Name2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H7ClFNO3/c10-7-3-6(1-2-8(7)11)4-12-15-5-9(13)14/h1-4H,5H2,(H,13,14)/b12-4+
InChIKeyZURXXRRCSWPVTB-UUILKARUSA-N
XLogP1.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.61
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3-chloro-4-fluorophenyl)methylideneamino] N-methylcarbamate
CID 2739245
2-(naphthalen-2-ylmethylideneamino)oxyacetic acid
CID 77013552
2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013358
2-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]oxyacetic acid
CID 77013169
2-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]oxyacetic acid
CID 77013491
N-(3-chloro-4-fluorophenyl)-2-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]oxyacetamide
CID 7700193
(3-chloro-4-fluorophenyl)methylidenehydrazine
CID 168528915
2-[(4-bromo-2-fluorophenyl)methylideneamino]oxyacetic acid
CID 77013172
tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate
CID 23519151
2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91371607
2-[(E)-(6-methyl-3-pyridinyl)methylideneamino]oxyacetic acid
CID 104823667
2-[(4-acetamidophenyl)methylideneamino]oxyacetic acid
CID 77013496

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid (CID 81159898) is 2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid is O=C(O)CO/N=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid?
The InChIKey is ZURXXRRCSWPVTB-UUILKARUSA-N. The full InChI is InChI=1S/C9H7ClFNO3/c10-7-3-6(1-2-8(7)11)4-12-15-5-9(13)14/h1-4H,5H2,(H,13,14)/b12-4+.
What are the key properties of 2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid?
2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid has a molecular weight of 231.61 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]oxyacetic acid is sourced from PubChem (CID 81159898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).