2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid

C9H8BrNO4 — CID 6894595

IUPAC2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/O)cc1Br
InChIInChI=1S/C9H8BrNO4/c10-7-3-6(4-11-14)1-2-8(7)15-5-9(12)13/h1-4,14H,5H2,(H,12,13)/b11-4+
InChIKeyXMHMRZFTVRGUGS-NYYWCZLTSA-N
MW274.07 g/mol
LogP1.72
Rot. Bonds4

About 2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid

2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid (PubChem CID 6894595) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid
PubChem CID6894595
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/O)cc1Br
InChIInChI=1S/C9H8BrNO4/c10-7-3-6(4-11-14)1-2-8(7)15-5-9(12)13/h1-4,14H,5H2,(H,12,13)/b11-4+
InChIKeyXMHMRZFTVRGUGS-NYYWCZLTSA-N
XLogP1.72
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 51.72
H-Bond Donors ≤ 52
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 2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid (CID 6894595) is 2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=N/O)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid?
The InChIKey is XMHMRZFTVRGUGS-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H8BrNO4/c10-7-3-6(4-11-14)1-2-8(7)15-5-9(12)13/h1-4,14H,5H2,(H,12,13)/b11-4+.
What are the key properties of 2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid?
2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid has a molecular weight of 274.07 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-hydroxyiminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 6894595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).