5-(4-bromobut-1-enyl)furan-2-carboxylic acid

C9H9BrO3 — CID 170497075

IUPAC5-(4-bromobut-1-enyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C=CCCBr)o1
InChIInChI=1S/C9H9BrO3/c10-6-2-1-3-7-4-5-8(13-7)9(11)12/h1,3-5H,2,6H2,(H,11,12)
InChIKeyUGOCESIURZURFM-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.78
Rot. Bonds4

About 5-(4-bromobut-1-enyl)furan-2-carboxylic acid

5-(4-bromobut-1-enyl)furan-2-carboxylic acid (PubChem CID 170497075) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 5-(4-bromobut-1-enyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromobut-1-enyl)furan-2-carboxylic acid
PubChem CID170497075
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name5-(4-bromobut-1-enyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C=CCCBr)o1
InChIInChI=1S/C9H9BrO3/c10-6-2-1-3-7-4-5-8(13-7)9(11)12/h1,3-5H,2,6H2,(H,11,12)
InChIKeyUGOCESIURZURFM-UHFFFAOYSA-N
XLogP2.78
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-enyl)furan-2-carboxylic acid?
The IUPAC name of 5-(4-bromobut-1-enyl)furan-2-carboxylic acid (CID 170497075) is 5-(4-bromobut-1-enyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(4-bromobut-1-enyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(4-bromobut-1-enyl)furan-2-carboxylic acid is O=C(O)c1ccc(C=CCCBr)o1.
What is the InChIKey of 5-(4-bromobut-1-enyl)furan-2-carboxylic acid?
The InChIKey is UGOCESIURZURFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c10-6-2-1-3-7-4-5-8(13-7)9(11)12/h1,3-5H,2,6H2,(H,11,12).
What are the key properties of 5-(4-bromobut-1-enyl)furan-2-carboxylic acid?
5-(4-bromobut-1-enyl)furan-2-carboxylic acid has a molecular weight of 245.07 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-enyl)furan-2-carboxylic acid is sourced from PubChem (CID 170497075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).