3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid

C9H7BrO3 — CID 169461099

IUPAC3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Br)cc1O
InChIInChI=1S/C9H7BrO3/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,11H,(H,12,13)
InChIKeyIMZFNLJAPWOPPK-UHFFFAOYSA-N
MW243.06 g/mol
LogP2.25
Rot. Bonds2

About 3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid

3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid (PubChem CID 169461099) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
PubChem CID169461099
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Br)cc1O
InChIInChI=1S/C9H7BrO3/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,11H,(H,12,13)
InChIKeyIMZFNLJAPWOPPK-UHFFFAOYSA-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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Related Compounds

(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid
CID 118839664
3-[2-hydroxy-4-[3-(2-hydroxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 70138823
3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid
CID 118648523
3-(2,4-dihydroxyphenyl)prop-2-enoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 175310617
3-[4-bromo-2-(2,4-dibromophenoxy)phenyl]prop-2-enoic acid
CID 77055105
2-[(4-bromo-2-hydroxyphenyl)methylideneamino]acetic acid
CID 5247870
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 71354565
(Z)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
CID 54583307

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid (CID 169461099) is 3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(Br)cc1O.
What is the InChIKey of 3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is IMZFNLJAPWOPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,11H,(H,12,13).
What are the key properties of 3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid?
3-(4-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 3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 169461099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).