methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate

C11H8BrFO4 — CID 114517266

IUPACmethyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)C1Cc2c(F)ccc(Br)c2C(=O)O1
InChIInChI=1S/C11H8BrFO4/c1-16-10(14)8-4-5-7(13)3-2-6(12)9(5)11(15)17-8/h2-3,8H,4H2,1H3
InChIKeyFEBFPZIIBNXSIX-UHFFFAOYSA-N
MW303.08 g/mol
LogP1.84
Rot. Bonds1

About methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate

methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 114517266) has the molecular formula C11H8BrFO4 and a molecular weight of 303.08 g/mol. Its IUPAC name is methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID114517266
Molecular FormulaC11H8BrFO4
Molecular Weight303.08 g/mol
Exact Mass301.96
IUPAC Namemethyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCOC(=O)C1Cc2c(F)ccc(Br)c2C(=O)O1
InChIInChI=1S/C11H8BrFO4/c1-16-10(14)8-4-5-7(13)3-2-6(12)9(5)11(15)17-8/h2-3,8H,4H2,1H3
InChIKeyFEBFPZIIBNXSIX-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.08
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 114517266) is methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate is COC(=O)C1Cc2c(F)ccc(Br)c2C(=O)O1.
What is the InChIKey of methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is FEBFPZIIBNXSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFO4/c1-16-10(14)8-4-5-7(13)3-2-6(12)9(5)11(15)17-8/h2-3,8H,4H2,1H3.
What are the key properties of methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate?
methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 303.08 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 114517266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).