(Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid

C9H7BrO3 — CID 42181249

IUPAC(Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc(Br)ccc1O
InChIInChI=1S/C9H7BrO3/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,11H,(H,12,13)/b4-1-
InChIKeyUMKKBQOEMLWVAQ-RJRFIUFISA-N
MW243.06 g/mol
LogP2.25
Rot. Bonds2

About (Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid

(Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid (PubChem CID 42181249) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid
PubChem CID42181249
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name(Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc(Br)ccc1O
InChIInChI=1S/C9H7BrO3/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,11H,(H,12,13)/b4-1-
InChIKeyUMKKBQOEMLWVAQ-RJRFIUFISA-N
XLogP2.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 52.25
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 (Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid (CID 42181249) is (Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid is O=C(O)/C=C\c1cc(Br)ccc1O.
What is the InChIKey of (Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is UMKKBQOEMLWVAQ-RJRFIUFISA-N. The full InChI is InChI=1S/C9H7BrO3/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h1-5,11H,(H,12,13)/b4-1-.
What are the key properties of (Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid?
(Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 243.06 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 42181249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).