5-(1-bromoethyl)furan-2-carboxylic acid

C7H7BrO3 — CID 174249698

IUPAC5-(1-bromoethyl)furan-2-carboxylic acid
SMILESCC(Br)c1ccc(C(=O)O)o1
InChIInChI=1S/C7H7BrO3/c1-4(8)5-2-3-6(11-5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKeyUOFWXZVCZRBCCL-UHFFFAOYSA-N
MW219.03 g/mol
LogP2.43
Rot. Bonds2

About 5-(1-bromoethyl)furan-2-carboxylic acid

5-(1-bromoethyl)furan-2-carboxylic acid (PubChem CID 174249698) has the molecular formula C7H7BrO3 and a molecular weight of 219.03 g/mol. Its IUPAC name is 5-(1-bromoethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-bromoethyl)furan-2-carboxylic acid
PubChem CID174249698
Molecular FormulaC7H7BrO3
Molecular Weight219.03 g/mol
Exact Mass217.96
IUPAC Name5-(1-bromoethyl)furan-2-carboxylic acid
SMILESCC(Br)c1ccc(C(=O)O)o1
InChIInChI=1S/C7H7BrO3/c1-4(8)5-2-3-6(11-5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKeyUOFWXZVCZRBCCL-UHFFFAOYSA-N
XLogP2.43
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-propan-2-ylsulfanylethyl)furan-2-carboxylic acid
CID 79084607
5-[1-(pentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103231116
5-[1-[(1-methylcyclopropyl)amino]ethyl]furan-2-carboxylic acid
CID 103264000
5-[(1S)-1-hydroxy-2,2-dimethylpropyl]furan-2-carboxylic acid
CID 170903953
5-(1-aminobutyl)furan-2-carboxylic acid
CID 55292890
furan-2,5-dicarboxylic acid;indigane
CID 174700126
5-[1-(2-methylpropoxyamino)ethyl]furan-2-carboxylic acid
CID 103261589
5-[1-(2-ethylbutylamino)ethyl]furan-2-carboxylic acid
CID 103267053
5-[1-(3-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 106330201
5-[1-(4-bromophenoxy)ethyl]furan-2-carboxylic acid
CID 22684931
5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103244167
5-[1-(dipropylamino)ethyl]furan-2-carboxylic acid
CID 20986641

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromoethyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1-bromoethyl)furan-2-carboxylic acid (CID 174249698) is 5-(1-bromoethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1-bromoethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1-bromoethyl)furan-2-carboxylic acid is CC(Br)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-(1-bromoethyl)furan-2-carboxylic acid?
The InChIKey is UOFWXZVCZRBCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO3/c1-4(8)5-2-3-6(11-5)7(9)10/h2-4H,1H3,(H,9,10).
What are the key properties of 5-(1-bromoethyl)furan-2-carboxylic acid?
5-(1-bromoethyl)furan-2-carboxylic acid has a molecular weight of 219.03 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)furan-2-carboxylic acid is sourced from PubChem (CID 174249698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).