2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile

C12H11NO3 — CID 63097294

IUPAC2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile
SMILESCCC(C#N)Oc1ccc2c(c1)OCC2=O
InChIInChI=1S/C12H11NO3/c1-2-8(6-13)16-9-3-4-10-11(14)7-15-12(10)5-9/h3-5,8H,2,7H2,1H3
InChIKeyISMZMHMJPATLCP-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.94
Rot. Bonds3

About 2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile

2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile (PubChem CID 63097294) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile.

Molecular Properties

Compound Name2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile
PubChem CID63097294
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile
SMILESCCC(C#N)Oc1ccc2c(c1)OCC2=O
InChIInChI=1S/C12H11NO3/c1-2-8(6-13)16-9-3-4-10-11(14)7-15-12(10)5-9/h3-5,8H,2,7H2,1H3
InChIKeyISMZMHMJPATLCP-UHFFFAOYSA-N
XLogP1.94
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile?
The IUPAC name of 2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile (CID 63097294) is 2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile.
What is the SMILES notation for 2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile?
The canonical SMILES for 2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile is CCC(C#N)Oc1ccc2c(c1)OCC2=O.
What is the InChIKey of 2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile?
The InChIKey is ISMZMHMJPATLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-8(6-13)16-9-3-4-10-11(14)7-15-12(10)5-9/h3-5,8H,2,7H2,1H3.
What are the key properties of 2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile?
2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile has a molecular weight of 217.22 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1-benzofuran-6-yl)oxy]butanenitrile is sourced from PubChem (CID 63097294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).