4,5,5-trimethyl-2-oxofuran-3-carbonitrile

C8H9NO2 — CID 921316

IUPAC4,5,5-trimethyl-2-oxofuran-3-carbonitrile
SMILESCC1=C(C#N)C(=O)OC1(C)C
InChIInChI=1S/C8H9NO2/c1-5-6(4-9)7(10)11-8(5,2)3/h1-3H3
InChIKeyNCNIWBWHBLDYKH-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.16
Rot. Bonds

About 4,5,5-trimethyl-2-oxofuran-3-carbonitrile

4,5,5-trimethyl-2-oxofuran-3-carbonitrile (PubChem CID 921316) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 4,5,5-trimethyl-2-oxofuran-3-carbonitrile.

Molecular Properties

Compound Name4,5,5-trimethyl-2-oxofuran-3-carbonitrile
PubChem CID921316
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name4,5,5-trimethyl-2-oxofuran-3-carbonitrile
SMILESCC1=C(C#N)C(=O)OC1(C)C
InChIInChI=1S/C8H9NO2/c1-5-6(4-9)7(10)11-8(5,2)3/h1-3H3
InChIKeyNCNIWBWHBLDYKH-UHFFFAOYSA-N
XLogP1.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-2-oxofuran-3-carbonitrile?
The IUPAC name of 4,5,5-trimethyl-2-oxofuran-3-carbonitrile (CID 921316) is 4,5,5-trimethyl-2-oxofuran-3-carbonitrile.
What is the SMILES notation for 4,5,5-trimethyl-2-oxofuran-3-carbonitrile?
The canonical SMILES for 4,5,5-trimethyl-2-oxofuran-3-carbonitrile is CC1=C(C#N)C(=O)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-2-oxofuran-3-carbonitrile?
The InChIKey is NCNIWBWHBLDYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-5-6(4-9)7(10)11-8(5,2)3/h1-3H3.
What are the key properties of 4,5,5-trimethyl-2-oxofuran-3-carbonitrile?
4,5,5-trimethyl-2-oxofuran-3-carbonitrile has a molecular weight of 151.16 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-2-oxofuran-3-carbonitrile is sourced from PubChem (CID 921316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).