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

C10H9Br2NO4 — CID 154702622

IUPAC3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid
SMILESO=C(O)CCO/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C10H9Br2NO4/c11-7-3-6(10(16)8(12)4-7)5-13-17-2-1-9(14)15/h3-5,16H,1-2H2,(H,14,15)/b13-5+
InChIKeyVPPGEQCITQLSNE-WLRTZDKTSA-N
MW366.99 g/mol
LogP2.74
Rot. Bonds5

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

3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid (PubChem CID 154702622) has the molecular formula C10H9Br2NO4 and a molecular weight of 366.99 g/mol. Its IUPAC name is 3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid
PubChem CID154702622
Molecular FormulaC10H9Br2NO4
Molecular Weight366.99 g/mol
Exact Mass364.89
IUPAC Name3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid
SMILESO=C(O)CCO/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C10H9Br2NO4/c11-7-3-6(10(16)8(12)4-7)5-13-17-2-1-9(14)15/h3-5,16H,1-2H2,(H,14,15)/b13-5+
InChIKeyVPPGEQCITQLSNE-WLRTZDKTSA-N
XLogP2.74
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.99
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dibromosalicylaldoxime
CID 548439
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxyacetic acid
CID 162653108
2,4-Dibromo-6-(2-methoxyethyliminomethyl)phenol
CID 4850802
3,5-Dibromo-2-hydroxybenzaldehyde oxime
CID 135620029
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 135435056
4-[(E)-(3,5-dibromo-2-hydroxy-phenyl)methyleneamino]-3-hydroxy-butanoic acid
CID 146000702
Diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate
CID 164687243
2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenol
CID 135741554
2,4-Dibromo-6-(2-hydroxyethyliminiomethyl)phenolate
CID 136623735
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 135603799
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 3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid?
The IUPAC name of 3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid (CID 154702622) is 3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid.
What is the SMILES notation for 3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid?
The canonical SMILES for 3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid is O=C(O)CCO/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid?
The InChIKey is VPPGEQCITQLSNE-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H9Br2NO4/c11-7-3-6(10(16)8(12)4-7)5-13-17-2-1-9(14)15/h3-5,16H,1-2H2,(H,14,15)/b13-5+.
What are the key properties of 3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid?
3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid has a molecular weight of 366.99 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]oxypropanoic acid is sourced from PubChem (CID 154702622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).