2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid

C9H7Br2NO4 — CID 162653108

IUPAC2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H7Br2NO4/c10-6-1-5(9(15)7(11)2-6)3-12-16-4-8(13)14/h1-3,15H,4H2,(H,13,14)/b12-3+
InChIKeyHXBZUBQYNKGCBR-KGVSQERTSA-N
MW352.97 g/mol
LogP2.35
Rot. Bonds4

About 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid

2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid (PubChem CID 162653108) has the molecular formula C9H7Br2NO4 and a molecular weight of 352.97 g/mol. Its IUPAC name is 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid
PubChem CID162653108
Molecular FormulaC9H7Br2NO4
Molecular Weight352.97 g/mol
Exact Mass350.87
IUPAC Name2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H7Br2NO4/c10-6-1-5(9(15)7(11)2-6)3-12-16-4-8(13)14/h1-3,15H,4H2,(H,13,14)/b12-3+
InChIKeyHXBZUBQYNKGCBR-KGVSQERTSA-N
XLogP2.35
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.97
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Transthyretin-IN-1
CID 154702622
3,5-Dibromosalicylaldoxime
CID 548439
2-[2,4-dibromo-6-[(E)-carboxymethoxyiminomethyl]phenoxy]acetic acid
CID 162646375
2,4-Dibromo-6-(2-methoxyethyliminomethyl)phenol
CID 4850802
3,5-Dibromo-2-hydroxybenzaldehyde oxime
CID 135620029
4-[(E)-(3,5-dibromo-2-hydroxy-phenyl)methyleneamino]-3-hydroxy-butanoic acid
CID 146000702
2,4-Dibromo-6-(methyliminomethyl)phenol
CID 136501183
2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenol
CID 135741554
3-[(3,5-Dibromo-2-hydroxyphenyl)methylideneamino]propane-1,2-diol
CID 136496855
2,4-Dibromo-6-(2-hydroxyethyliminiomethyl)phenolate
CID 136623735
2,4-dibromo-6-[(E)-(2-fluorophenyl)methoxyiminomethyl]phenol
CID 136230386
Methyl (([(E)-(5-bromo-2-hydroxyphenyl)methylidene]amino)oxy)acetate
CID 135580887

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid (CID 162653108) is 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid is O=C(O)CO/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid?
The InChIKey is HXBZUBQYNKGCBR-KGVSQERTSA-N. The full InChI is InChI=1S/C9H7Br2NO4/c10-6-1-5(9(15)7(11)2-6)3-12-16-4-8(13)14/h1-3,15H,4H2,(H,13,14)/b12-3+.
What are the key properties of 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid?
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid has a molecular weight of 352.97 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid is sourced from PubChem (CID 162653108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).