3,5-dimethyl-2H-pyran-2-carbonitrile

C8H9NO — CID 70483439

IUPAC3,5-dimethyl-2H-pyran-2-carbonitrile
SMILESCC1=COC(C#N)C(C)=C1
InChIInChI=1S/C8H9NO/c1-6-3-7(2)8(4-9)10-5-6/h3,5,8H,1-2H3
InChIKeyLYBXEZGSQCKWQP-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.76
Rot. Bonds

About 3,5-dimethyl-2H-pyran-2-carbonitrile

3,5-dimethyl-2H-pyran-2-carbonitrile (PubChem CID 70483439) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 3,5-dimethyl-2H-pyran-2-carbonitrile.

Molecular Properties

Compound Name3,5-dimethyl-2H-pyran-2-carbonitrile
PubChem CID70483439
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name3,5-dimethyl-2H-pyran-2-carbonitrile
SMILESCC1=COC(C#N)C(C)=C1
InChIInChI=1S/C8H9NO/c1-6-3-7(2)8(4-9)10-5-6/h3,5,8H,1-2H3
InChIKeyLYBXEZGSQCKWQP-UHFFFAOYSA-N
XLogP1.76
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2H-pyran-2-carbonitrile?
The IUPAC name of 3,5-dimethyl-2H-pyran-2-carbonitrile (CID 70483439) is 3,5-dimethyl-2H-pyran-2-carbonitrile.
What is the SMILES notation for 3,5-dimethyl-2H-pyran-2-carbonitrile?
The canonical SMILES for 3,5-dimethyl-2H-pyran-2-carbonitrile is CC1=COC(C#N)C(C)=C1.
What is the InChIKey of 3,5-dimethyl-2H-pyran-2-carbonitrile?
The InChIKey is LYBXEZGSQCKWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-6-3-7(2)8(4-9)10-5-6/h3,5,8H,1-2H3.
What are the key properties of 3,5-dimethyl-2H-pyran-2-carbonitrile?
3,5-dimethyl-2H-pyran-2-carbonitrile has a molecular weight of 135.17 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2H-pyran-2-carbonitrile is sourced from PubChem (CID 70483439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).