[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate

C14H14BrNO4 — CID 2535492

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1C
InChIInChI=1S/C14H14BrNO4/c1-8-6-10(9(2)16(8)3)11(17)7-19-14(18)12-4-5-13(15)20-12/h4-6H,7H2,1-3H3
InChIKeyQGHTXJKJPYRGOQ-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.04
Rot. Bonds4

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate (PubChem CID 2535492) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate
PubChem CID2535492
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1C
InChIInChI=1S/C14H14BrNO4/c1-8-6-10(9(2)16(8)3)11(17)7-19-14(18)12-4-5-13(15)20-12/h4-6H,7H2,1-3H3
InChIKeyQGHTXJKJPYRGOQ-UHFFFAOYSA-N
XLogP3.04
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2403508
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2403674
5-Bromo-2-furancarboxylic acid [2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2424629
2-(4-Bromo-2-fluorophenoxy)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4781434
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-propanoylphenoxy)acetate
CID 9326342
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6296250
2-(2-Bromo-4-fluorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2105329
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2406505
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 3454867
[2-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2626759
[2-(1-Methyl-2-phenylindol-3-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 4218814
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 6915452

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate (CID 2535492) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate?
The InChIKey is QGHTXJKJPYRGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-8-6-10(9(2)16(8)3)11(17)7-19-14(18)12-4-5-13(15)20-12/h4-6H,7H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate has a molecular weight of 340.17 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2535492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).