(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid

C9H8BrNO4 — CID 11984456

IUPAC(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid
SMILESO=C(O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C9H8BrNO4/c10-6-3-5(1-2-8(6)12)4-7(11-15)9(13)14/h1-3,12,15H,4H2,(H,13,14)/b11-7+
InChIKeyOTQJUBTXGZWKKA-YRNVUSSQSA-N
MW274.07 g/mol
LogP1.61
Rot. Bonds3

About (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid

(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid (PubChem CID 11984456) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid
PubChem CID11984456
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid
SMILESO=C(O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C9H8BrNO4/c10-6-3-5(1-2-8(6)12)4-7(11-15)9(13)14/h1-3,12,15H,4H2,(H,13,14)/b11-7+
InChIKeyOTQJUBTXGZWKKA-YRNVUSSQSA-N
XLogP1.61
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(hydroxyimino)-3-(4-hydroxyphenyl)propanoic acid
CID 14389744
methyl (2E)-2-(N-hydroxyimino)-3-(4-hydroxyphenyl)propanoate
CID 71299793
(2Z)-2-hydroxyimino-3-(3-hydroxyphenyl)propanoic acid
CID 87502764
(4E)-4-(3-bromo-4-hydroxybenzylidene)-3-methylisoxazol-5(4H)-one
CID 135683272
3-Bromo-4-hydroxyphenylacetic acid
CID 2769628
4-Hydroxyphenylpyruvic acid oxime
CID 72730734
(4Z)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 137027109
Methyl 2-(hydroxyimino)-3-(4-hydroxyphenyl)propanoate
CID 71952988
4-(3,5-dibromo-4-hydroxybenzylidene)-3-methyl-5(4H)-isoxazolone
CID 135810673
3-(3,5-Dibromo-4-hydroxyphenyl)propanoic acid
CID 622179
p-Hydroxyphenylpyruvic acid imine
CID 88158071
Methyl 3-(3-bromo-4-hydroxyphenyl)-2-(hydroxyimino)-propanoate
CID 66559328

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
The IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid (CID 11984456) is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid.
What is the SMILES notation for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
The canonical SMILES for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid is O=C(O)/C(Cc1ccc(O)c(Br)c1)=N/O.
What is the InChIKey of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
The InChIKey is OTQJUBTXGZWKKA-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H8BrNO4/c10-6-3-5(1-2-8(6)12)4-7(11-15)9(13)14/h1-3,12,15H,4H2,(H,13,14)/b11-7+.
What are the key properties of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid has a molecular weight of 274.07 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid is sourced from PubChem (CID 11984456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).