methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate

C12H11BrO4 — CID 116986374

IUPACmethyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate
SMILESCOC(=O)c1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C12H11BrO4/c1-15-12(14)8-6-2-4-17-11(6)9(13)7-3-5-16-10(7)8/h2-5H2,1H3
InChIKeyRUSWSEKVQZPYLY-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.11
Rot. Bonds1

About methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate

methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate (PubChem CID 116986374) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate
PubChem CID116986374
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Namemethyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate
SMILESCOC(=O)c1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C12H11BrO4/c1-15-12(14)8-6-2-4-17-11(6)9(13)7-3-5-16-10(7)8/h2-5H2,1H3
InChIKeyRUSWSEKVQZPYLY-UHFFFAOYSA-N
XLogP2.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate?
The IUPAC name of methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate (CID 116986374) is methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate.
What is the SMILES notation for methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate?
The canonical SMILES for methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate is COC(=O)c1c2c(c(Br)c3c1OCC3)OCC2.
What is the InChIKey of methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate?
The InChIKey is RUSWSEKVQZPYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-15-12(14)8-6-2-4-17-11(6)9(13)7-3-5-16-10(7)8/h2-5H2,1H3.
What are the key properties of methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate?
methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate has a molecular weight of 299.12 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate is sourced from PubChem (CID 116986374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).