2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile

C12H15NO — CID 175126912

IUPAC2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile
SMILESC=C(C)CC1=CC(CC#N)C=C(C)O1
InChIInChI=1S/C12H15NO/c1-9(2)6-12-8-11(4-5-13)7-10(3)14-12/h7-8,11H,1,4,6H2,2-3H3
InChIKeyOYLZWJLJPDFKRI-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.30
Rot. Bonds3

About 2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile

2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile (PubChem CID 175126912) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile
PubChem CID175126912
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile
SMILESC=C(C)CC1=CC(CC#N)C=C(C)O1
InChIInChI=1S/C12H15NO/c1-9(2)6-12-8-11(4-5-13)7-10(3)14-12/h7-8,11H,1,4,6H2,2-3H3
InChIKeyOYLZWJLJPDFKRI-UHFFFAOYSA-N
XLogP3.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile?
The IUPAC name of 2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile (CID 175126912) is 2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile?
The canonical SMILES for 2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile is C=C(C)CC1=CC(CC#N)C=C(C)O1.
What is the InChIKey of 2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile?
The InChIKey is OYLZWJLJPDFKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9(2)6-12-8-11(4-5-13)7-10(3)14-12/h7-8,11H,1,4,6H2,2-3H3.
What are the key properties of 2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile?
2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile has a molecular weight of 189.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(2-methylprop-2-enyl)-4H-pyran-4-yl]acetonitrile is sourced from PubChem (CID 175126912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).