3-bromo-2-ethenylbenzoic acid

C9H7BrO2 — CID 141075495

IUPAC3-bromo-2-ethenylbenzoic acid
SMILESC=Cc1c(Br)cccc1C(=O)O
InChIInChI=1S/C9H7BrO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h2-5H,1H2,(H,11,12)
InChIKeyBJWRBWZUTKNQMD-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.79
Rot. Bonds2

About 3-bromo-2-ethenylbenzoic acid

3-bromo-2-ethenylbenzoic acid (PubChem CID 141075495) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 3-bromo-2-ethenylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-ethenylbenzoic acid
PubChem CID141075495
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name3-bromo-2-ethenylbenzoic acid
SMILESC=Cc1c(Br)cccc1C(=O)O
InChIInChI=1S/C9H7BrO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h2-5H,1H2,(H,11,12)
InChIKeyBJWRBWZUTKNQMD-UHFFFAOYSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethenylbenzene-1,3-dicarboxylic acid
CID 141248980
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2-ethenyl-3-trimethylsilylbenzoic acid
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3-bromo-2-hydroxybenzoic acid
CID 520927
3-ethenyl-2-ethylbenzoic acid
CID 70289721
2-ethenyl-3,4-dihydroxybenzoic acid
CID 176903031
2-ethenylbenzoic acid;europium
CID 174925184
2-(sulfinylmethyl)benzene-1,3-dicarboxylic acid
CID 172765925
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
2-ethenyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 175572544
3,4-dichloro-2-ethenylbenzoic acid
CID 54092126
2-(2-bromophenyl)-2-oxoacetic acid
CID 4241115

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethenylbenzoic acid?
The IUPAC name of 3-bromo-2-ethenylbenzoic acid (CID 141075495) is 3-bromo-2-ethenylbenzoic acid.
What is the SMILES notation for 3-bromo-2-ethenylbenzoic acid?
The canonical SMILES for 3-bromo-2-ethenylbenzoic acid is C=Cc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-ethenylbenzoic acid?
The InChIKey is BJWRBWZUTKNQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c1-2-6-7(9(11)12)4-3-5-8(6)10/h2-5H,1H2,(H,11,12).
What are the key properties of 3-bromo-2-ethenylbenzoic acid?
3-bromo-2-ethenylbenzoic acid has a molecular weight of 227.06 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethenylbenzoic acid is sourced from PubChem (CID 141075495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).