5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid

C13H9BrO3 — CID 97033887

IUPAC5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(/C=C/c2cccc(Br)c2)o1
InChIInChI=1S/C13H9BrO3/c14-10-3-1-2-9(8-10)4-5-11-6-7-12(17-11)13(15)16/h1-8H,(H,15,16)/b5-4+
InChIKeyCMCOFLXSVIIMSU-SNAWJCMRSA-N
MW293.12 g/mol
LogP3.91
Rot. Bonds3

About 5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid

5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid (PubChem CID 97033887) has the molecular formula C13H9BrO3 and a molecular weight of 293.12 g/mol. Its IUPAC name is 5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid
PubChem CID97033887
Molecular FormulaC13H9BrO3
Molecular Weight293.12 g/mol
Exact Mass291.97
IUPAC Name5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(/C=C/c2cccc(Br)c2)o1
InChIInChI=1S/C13H9BrO3/c14-10-3-1-2-9(8-10)4-5-11-6-7-12(17-11)13(15)16/h1-8H,(H,15,16)/b5-4+
InChIKeyCMCOFLXSVIIMSU-SNAWJCMRSA-N
XLogP3.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.12
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid (CID 97033887) is 5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid is O=C(O)c1ccc(/C=C/c2cccc(Br)c2)o1.
What is the InChIKey of 5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid?
The InChIKey is CMCOFLXSVIIMSU-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H9BrO3/c14-10-3-1-2-9(8-10)4-5-11-6-7-12(17-11)13(15)16/h1-8H,(H,15,16)/b5-4+.
What are the key properties of 5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid?
5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid has a molecular weight of 293.12 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3-bromophenyl)ethenyl]furan-2-carboxylic acid is sourced from PubChem (CID 97033887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).