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

C9H8BrNO4 — CID 71300237

IUPAC3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid
SMILESO=C(O)C(Cc1ccc(O)c(Br)c1)=NO
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)
InChIKeyOTQJUBTXGZWKKA-UHFFFAOYSA-N
MW274.07 g/mol
LogP1.61
Rot. Bonds3

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

3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid (PubChem CID 71300237) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid
PubChem CID71300237
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid
SMILESO=C(O)C(Cc1ccc(O)c(Br)c1)=NO
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)
InChIKeyOTQJUBTXGZWKKA-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
The IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid (CID 71300237) is 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid.
What is the SMILES notation for 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
The canonical SMILES for 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid is O=C(O)C(Cc1ccc(O)c(Br)c1)=NO.
What is the InChIKey of 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
The InChIKey is OTQJUBTXGZWKKA-UHFFFAOYSA-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).
What are the key properties of 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid?
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 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid is sourced from PubChem (CID 71300237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).