3-(5-bromofuran-2-yl)but-3-enoic acid

C8H7BrO3 — CID 117268810

IUPAC3-(5-bromofuran-2-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)c1ccc(Br)o1
InChIInChI=1S/C8H7BrO3/c1-5(4-8(10)11)6-2-3-7(9)12-6/h2-3H,1,4H2,(H,10,11)
InChIKeyMUBJFBWMKVCEHF-UHFFFAOYSA-N
MW231.04 g/mol
LogP2.53
Rot. Bonds3

About 3-(5-bromofuran-2-yl)but-3-enoic acid

3-(5-bromofuran-2-yl)but-3-enoic acid (PubChem CID 117268810) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)but-3-enoic acid
PubChem CID117268810
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name3-(5-bromofuran-2-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)c1ccc(Br)o1
InChIInChI=1S/C8H7BrO3/c1-5(4-8(10)11)6-2-3-7(9)12-6/h2-3H,1,4H2,(H,10,11)
InChIKeyMUBJFBWMKVCEHF-UHFFFAOYSA-N
XLogP2.53
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromofuran-2-yl)propan-1-one
CID 14547080
3-[(5-bromofuran-2-carbonyl)amino]butanoic acid
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3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid
CID 60989511
5-bromofuran-2-carboxylate
CID 4069229
5-bromo-N-[2-(2-methylprop-2-enylamino)-2-oxoethyl]furan-2-carboxamide
CID 114618727
5-bromofuran-2-carboxamide;hydrochloride
CID 175240071
2-amino-1-(5-bromofuran-2-yl)ethanone;hydrochloride
CID 67834737
3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid
CID 82325595
1-[2-(5-bromofuran-2-yl)prop-2-enyl]piperazine
CID 117269443
3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid
CID 119232624
N,N-dibenzyl-5-bromofuran-2-carboxamide
CID 1042531
5-bromo-N-(2-hydrazinyl-2-oxoethyl)furan-2-carboxamide
CID 10378007

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)but-3-enoic acid?
The IUPAC name of 3-(5-bromofuran-2-yl)but-3-enoic acid (CID 117268810) is 3-(5-bromofuran-2-yl)but-3-enoic acid.
What is the SMILES notation for 3-(5-bromofuran-2-yl)but-3-enoic acid?
The canonical SMILES for 3-(5-bromofuran-2-yl)but-3-enoic acid is C=C(CC(=O)O)c1ccc(Br)o1.
What is the InChIKey of 3-(5-bromofuran-2-yl)but-3-enoic acid?
The InChIKey is MUBJFBWMKVCEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c1-5(4-8(10)11)6-2-3-7(9)12-6/h2-3H,1,4H2,(H,10,11).
What are the key properties of 3-(5-bromofuran-2-yl)but-3-enoic acid?
3-(5-bromofuran-2-yl)but-3-enoic acid has a molecular weight of 231.04 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)but-3-enoic acid is sourced from PubChem (CID 117268810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).