2-(4-bromo-2-formylphenoxy)acetic acid

C9H7BrO4 — CID 968879

IUPAC2-(4-bromo-2-formylphenoxy)acetic acid
SMILESO=Cc1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C9H7BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyKXRYNWDCFUKVNN-UHFFFAOYSA-N
MW259.06 g/mol
LogP1.73
Rot. Bonds4

About 2-(4-bromo-2-formylphenoxy)acetic acid

2-(4-bromo-2-formylphenoxy)acetic acid (PubChem CID 968879) has the molecular formula C9H7BrO4 and a molecular weight of 259.06 g/mol. Its IUPAC name is 2-(4-bromo-2-formylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-formylphenoxy)acetic acid
PubChem CID968879
Molecular FormulaC9H7BrO4
Molecular Weight259.06 g/mol
Exact Mass257.95
IUPAC Name2-(4-bromo-2-formylphenoxy)acetic acid
SMILESO=Cc1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C9H7BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyKXRYNWDCFUKVNN-UHFFFAOYSA-N
XLogP1.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-formylphenoxy)acetic acid?
The IUPAC name of 2-(4-bromo-2-formylphenoxy)acetic acid (CID 968879) is 2-(4-bromo-2-formylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-bromo-2-formylphenoxy)acetic acid?
The canonical SMILES for 2-(4-bromo-2-formylphenoxy)acetic acid is O=Cc1cc(Br)ccc1OCC(=O)O.
What is the InChIKey of 2-(4-bromo-2-formylphenoxy)acetic acid?
The InChIKey is KXRYNWDCFUKVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 2-(4-bromo-2-formylphenoxy)acetic acid?
2-(4-bromo-2-formylphenoxy)acetic acid has a molecular weight of 259.06 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-formylphenoxy)acetic acid is sourced from PubChem (CID 968879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).