5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile

C17H16N2O2 — CID 1471702

IUPAC5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(Oc2cc(C)cc(C)c2)nc1C
InChIInChI=1S/C17H16N2O2/c1-10-5-11(2)7-15(6-10)21-17-14(9-18)8-16(13(4)20)12(3)19-17/h5-8H,1-4H3
InChIKeyCEORPXLZYPVQGD-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.87
Rot. Bonds3

About 5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile

5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile (PubChem CID 1471702) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile
PubChem CID1471702
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(Oc2cc(C)cc(C)c2)nc1C
InChIInChI=1S/C17H16N2O2/c1-10-5-11(2)7-15(6-10)21-17-14(9-18)8-16(13(4)20)12(3)19-17/h5-8H,1-4H3
InChIKeyCEORPXLZYPVQGD-UHFFFAOYSA-N
XLogP3.87
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile (CID 1471702) is 5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(Oc2cc(C)cc(C)c2)nc1C.
What is the InChIKey of 5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile?
The InChIKey is CEORPXLZYPVQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-10-5-11(2)7-15(6-10)21-17-14(9-18)8-16(13(4)20)12(3)19-17/h5-8H,1-4H3.
What are the key properties of 5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile?
5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-(3,5-dimethylphenoxy)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 1471702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).