2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile

C16H15NO2 — CID 11470783

IUPAC2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile
SMILESCC1(C)CC(/C=C/c2ccccc2)=C(C#N)C(=O)O1
InChIInChI=1S/C16H15NO2/c1-16(2)10-13(14(11-17)15(18)19-16)9-8-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3/b9-8+
InChIKeyQZZMGLAALRRSDF-CMDGGOBGSA-N
MW253.30 g/mol
LogP3.25
Rot. Bonds2

About 2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile

2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile (PubChem CID 11470783) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile
PubChem CID11470783
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile
SMILESCC1(C)CC(/C=C/c2ccccc2)=C(C#N)C(=O)O1
InChIInChI=1S/C16H15NO2/c1-16(2)10-13(14(11-17)15(18)19-16)9-8-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3/b9-8+
InChIKeyQZZMGLAALRRSDF-CMDGGOBGSA-N
XLogP3.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile
CID 54608791
2,2-dimethyl-4-[(E)-2-(2-methylphenyl)ethenyl]-6-oxo-1,3-dihydropyridine-5-carbonitrile
CID 45113016
4-[(E)-2-(2-fluorophenyl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile
CID 45112778
4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-6-oxo-1,3-dihydropyridine-5-carbonitrile
CID 45113132
pyrrolidine-2,5-dione;stilbene
CID 70488570
5,5-dimethyl-2-oxo-4-[(E)-prop-1-enyl]furan-3-carbonitrile
CID 171836960
4,4-dimethyl-1-(2-phenylethenyl)piperidine-2,6-dione
CID 71425791
4,5,5-trimethyl-2-oxofuran-3-carbonitrile
CID 921316
5,5-dimethyl-2-oxo-4-[(E)-2-thiophen-2-ylethenyl]furan-3-carbonitrile
CID 101055844
CID 70567885
CID 70567885
CID 70569152
CID 70569152
2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one
CID 145005102

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile?
The IUPAC name of 2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile (CID 11470783) is 2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile?
The canonical SMILES for 2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile is CC1(C)CC(/C=C/c2ccccc2)=C(C#N)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile?
The InChIKey is QZZMGLAALRRSDF-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15NO2/c1-16(2)10-13(14(11-17)15(18)19-16)9-8-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3/b9-8+.
What are the key properties of 2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile?
2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile has a molecular weight of 253.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-oxo-4-[(E)-2-phenylethenyl]-3H-pyran-5-carbonitrile is sourced from PubChem (CID 11470783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).