6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile

C15H14BNO3 — CID 169202834

IUPAC6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile
SMILESN#CB1CCC2(CC1)OCc1c2ccc2c1COC2=O
InChIInChI=1S/C15H14BNO3/c17-9-16-5-3-15(4-6-16)13-2-1-10-11(7-19-14(10)18)12(13)8-20-15/h1-2H,3-8H2
InChIKeyNWJIWJLYQRWJJU-UHFFFAOYSA-N
MW267.09 g/mol
LogP2.43
Rot. Bonds

About 6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile

6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile (PubChem CID 169202834) has the molecular formula C15H14BNO3 and a molecular weight of 267.09 g/mol. Its IUPAC name is 6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile.

Molecular Properties

Compound Name6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile
PubChem CID169202834
Molecular FormulaC15H14BNO3
Molecular Weight267.09 g/mol
Exact Mass267.11
IUPAC Name6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile
SMILESN#CB1CCC2(CC1)OCc1c2ccc2c1COC2=O
InChIInChI=1S/C15H14BNO3/c17-9-16-5-3-15(4-6-16)13-2-1-10-11(7-19-14(10)18)12(13)8-20-15/h1-2H,3-8H2
InChIKeyNWJIWJLYQRWJJU-UHFFFAOYSA-N
XLogP2.43
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile?
The IUPAC name of 6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile (CID 169202834) is 6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile.
What is the SMILES notation for 6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile?
The canonical SMILES for 6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile is N#CB1CCC2(CC1)OCc1c2ccc2c1COC2=O.
What is the InChIKey of 6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile?
The InChIKey is NWJIWJLYQRWJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO3/c17-9-16-5-3-15(4-6-16)13-2-1-10-11(7-19-14(10)18)12(13)8-20-15/h1-2H,3-8H2.
What are the key properties of 6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile?
6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile has a molecular weight of 267.09 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxospiro[1,8-dihydrofuro[3,4-e][2]benzofuran-3,4'-borinane]-1'-carbonitrile is sourced from PubChem (CID 169202834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).