3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile

C9H11NO2 — CID 12872500

IUPAC3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile
SMILESCC1=C(C#N)C(=O)OCC1(C)C
InChIInChI=1S/C9H11NO2/c1-6-7(4-10)8(11)12-5-9(6,2)3/h5H2,1-3H3
InChIKeyYEUBNIYEAWXSQQ-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.41
Rot. Bonds

About 3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile

3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile (PubChem CID 12872500) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile.

Molecular Properties

Compound Name3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile
PubChem CID12872500
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile
SMILESCC1=C(C#N)C(=O)OCC1(C)C
InChIInChI=1S/C9H11NO2/c1-6-7(4-10)8(11)12-5-9(6,2)3/h5H2,1-3H3
InChIKeyYEUBNIYEAWXSQQ-UHFFFAOYSA-N
XLogP1.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile?
The IUPAC name of 3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile (CID 12872500) is 3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile.
What is the SMILES notation for 3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile?
The canonical SMILES for 3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile is CC1=C(C#N)C(=O)OCC1(C)C.
What is the InChIKey of 3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile?
The InChIKey is YEUBNIYEAWXSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-7(4-10)8(11)12-5-9(6,2)3/h5H2,1-3H3.
What are the key properties of 3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile?
3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile has a molecular weight of 165.19 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-6-oxo-2H-pyran-5-carbonitrile is sourced from PubChem (CID 12872500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).