3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid

C9H6Br2O3 — CID 53400830

IUPAC3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H6Br2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,14H,(H,12,13)
InChIKeyUEQYGMAVJOIRJG-UHFFFAOYSA-N
MW321.95 g/mol
LogP3.02
Rot. Bonds2

About 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid

3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 53400830) has the molecular formula C9H6Br2O3 and a molecular weight of 321.95 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid
PubChem CID53400830
Molecular FormulaC9H6Br2O3
Molecular Weight321.95 g/mol
Exact Mass319.87
IUPAC Name3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C9H6Br2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,14H,(H,12,13)
InChIKeyUEQYGMAVJOIRJG-UHFFFAOYSA-N
XLogP3.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.95
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid (CID 53400830) is 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is UEQYGMAVJOIRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,14H,(H,12,13).
What are the key properties of 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid?
3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 321.95 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 53400830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).