2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile

C12H10BrNO2 — CID 58589743

IUPAC2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile
SMILESN#CCc1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C12H10BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-3,5-6H2
InChIKeyRQPXIRGDHLKPED-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.38
Rot. Bonds1

About 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile

2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile (PubChem CID 58589743) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile
PubChem CID58589743
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Name2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile
SMILESN#CCc1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C12H10BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-3,5-6H2
InChIKeyRQPXIRGDHLKPED-UHFFFAOYSA-N
XLogP2.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile?
The IUPAC name of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile (CID 58589743) is 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile?
The canonical SMILES for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile is N#CCc1c2c(c(Br)c3c1OCC3)OCC2.
What is the InChIKey of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile?
The InChIKey is RQPXIRGDHLKPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-3,5-6H2.
What are the key properties of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile?
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile has a molecular weight of 280.12 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile is sourced from PubChem (CID 58589743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).