3-(2-bromoethenyl)benzoic acid

C9H7BrO2 — CID 151248021

IUPAC3-(2-bromoethenyl)benzoic acid
SMILESO=C(O)c1cccc(C=CBr)c1
InChIInChI=1S/C9H7BrO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-6H,(H,11,12)
InChIKeyNRSGOTCDKRYGKL-UHFFFAOYSA-N
MW227.06 g/mol
LogP2.75
Rot. Bonds2

About 3-(2-bromoethenyl)benzoic acid

3-(2-bromoethenyl)benzoic acid (PubChem CID 151248021) has the molecular formula C9H7BrO2 and a molecular weight of 227.06 g/mol. Its IUPAC name is 3-(2-bromoethenyl)benzoic acid.

Molecular Properties

Compound Name3-(2-bromoethenyl)benzoic acid
PubChem CID151248021
Molecular FormulaC9H7BrO2
Molecular Weight227.06 g/mol
Exact Mass225.96
IUPAC Name3-(2-bromoethenyl)benzoic acid
SMILESO=C(O)c1cccc(C=CBr)c1
InChIInChI=1S/C9H7BrO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-6H,(H,11,12)
InChIKeyNRSGOTCDKRYGKL-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid
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3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
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CID 142242456
3-[(E)-2-pyridazin-4-ylethenyl]benzoic acid
CID 86798848
benzene-1,3-dicarboxylic acid;rhodium
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CID 139146863
CID 139146863

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethenyl)benzoic acid?
The IUPAC name of 3-(2-bromoethenyl)benzoic acid (CID 151248021) is 3-(2-bromoethenyl)benzoic acid.
What is the SMILES notation for 3-(2-bromoethenyl)benzoic acid?
The canonical SMILES for 3-(2-bromoethenyl)benzoic acid is O=C(O)c1cccc(C=CBr)c1.
What is the InChIKey of 3-(2-bromoethenyl)benzoic acid?
The InChIKey is NRSGOTCDKRYGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-6H,(H,11,12).
What are the key properties of 3-(2-bromoethenyl)benzoic acid?
3-(2-bromoethenyl)benzoic acid has a molecular weight of 227.06 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethenyl)benzoic acid is sourced from PubChem (CID 151248021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).