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

C9H6Br2O3 — CID 18544306

IUPAC(E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H6Br2O3/c10-6-3-5(1-2-8(12)13)9(14)7(11)4-6/h1-4,14H,(H,12,13)/b2-1+
InChIKeyFXRZQKBEZMNQME-OWOJBTEDSA-N
MW321.95 g/mol
LogP3.02
Rot. Bonds2

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

(E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid (PubChem CID 18544306) has the molecular formula C9H6Br2O3 and a molecular weight of 321.95 g/mol. Its IUPAC name is (E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid
PubChem CID18544306
Molecular FormulaC9H6Br2O3
Molecular Weight321.95 g/mol
Exact Mass319.87
IUPAC Name(E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H6Br2O3/c10-6-3-5(1-2-8(12)13)9(14)7(11)4-6/h1-4,14H,(H,12,13)/b2-1+
InChIKeyFXRZQKBEZMNQME-OWOJBTEDSA-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 (E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid (CID 18544306) is (E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of (E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is FXRZQKBEZMNQME-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6Br2O3/c10-6-3-5(1-2-8(12)13)9(14)7(11)4-6/h1-4,14H,(H,12,13)/b2-1+.
What are the key properties of (E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid?
(E)-3-(3,5-dibromo-2-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 (E)-3-(3,5-dibromo-2-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 18544306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).