4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile

C16H14N2O2 — CID 661684

IUPAC4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile
SMILESCc1cc(C)n(CC(=O)c2ccccc2)c(=O)c1C#N
InChIInChI=1S/C16H14N2O2/c1-11-8-12(2)18(16(20)14(11)9-17)10-15(19)13-6-4-3-5-7-13/h3-8H,10H2,1-2H3
InChIKeyGXQHRZXTQVNQKU-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.22
Rot. Bonds3

About 4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile

4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile (PubChem CID 661684) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile
PubChem CID661684
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile
SMILESCc1cc(C)n(CC(=O)c2ccccc2)c(=O)c1C#N
InChIInChI=1S/C16H14N2O2/c1-11-8-12(2)18(16(20)14(11)9-17)10-15(19)13-6-4-3-5-7-13/h3-8H,10H2,1-2H3
InChIKeyGXQHRZXTQVNQKU-UHFFFAOYSA-N
XLogP2.22
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile (CID 661684) is 4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile is Cc1cc(C)n(CC(=O)c2ccccc2)c(=O)c1C#N.
What is the InChIKey of 4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile?
The InChIKey is GXQHRZXTQVNQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11-8-12(2)18(16(20)14(11)9-17)10-15(19)13-6-4-3-5-7-13/h3-8H,10H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile?
4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxo-1-phenacylpyridine-3-carbonitrile is sourced from PubChem (CID 661684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).