2-(3,6-dibromo-2-chlorophenyl)acetic acid

C8H5Br2ClO2 — CID 171009622

IUPAC2-(3,6-dibromo-2-chlorophenyl)acetic acid
SMILESO=C(O)Cc1c(Br)ccc(Br)c1Cl
InChIInChI=1S/C8H5Br2ClO2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKeyWGHLMWCYTVFIGD-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.49
Rot. Bonds2

About 2-(3,6-dibromo-2-chlorophenyl)acetic acid

2-(3,6-dibromo-2-chlorophenyl)acetic acid (PubChem CID 171009622) has the molecular formula C8H5Br2ClO2 and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-(3,6-dibromo-2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-(3,6-dibromo-2-chlorophenyl)acetic acid
PubChem CID171009622
Molecular FormulaC8H5Br2ClO2
Molecular Weight328.39 g/mol
Exact Mass325.83
IUPAC Name2-(3,6-dibromo-2-chlorophenyl)acetic acid
SMILESO=C(O)Cc1c(Br)ccc(Br)c1Cl
InChIInChI=1S/C8H5Br2ClO2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)
InChIKeyWGHLMWCYTVFIGD-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dibromo-2-chlorophenyl)acetic acid?
The IUPAC name of 2-(3,6-dibromo-2-chlorophenyl)acetic acid (CID 171009622) is 2-(3,6-dibromo-2-chlorophenyl)acetic acid.
What is the SMILES notation for 2-(3,6-dibromo-2-chlorophenyl)acetic acid?
The canonical SMILES for 2-(3,6-dibromo-2-chlorophenyl)acetic acid is O=C(O)Cc1c(Br)ccc(Br)c1Cl.
What is the InChIKey of 2-(3,6-dibromo-2-chlorophenyl)acetic acid?
The InChIKey is WGHLMWCYTVFIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2ClO2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 2-(3,6-dibromo-2-chlorophenyl)acetic acid?
2-(3,6-dibromo-2-chlorophenyl)acetic acid has a molecular weight of 328.39 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dibromo-2-chlorophenyl)acetic acid is sourced from PubChem (CID 171009622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).