6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile

C13H16N2O2 — CID 107072744

IUPAC6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(=O)n1CC1CCCCO1
InChIInChI=1S/C13H16N2O2/c1-10-5-6-11(8-14)13(16)15(10)9-12-4-2-3-7-17-12/h5-6,12H,2-4,7,9H2,1H3
InChIKeyQFGGSHRULGLGOR-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.60
Rot. Bonds2

About 6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile

6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile (PubChem CID 107072744) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile
PubChem CID107072744
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(=O)n1CC1CCCCO1
InChIInChI=1S/C13H16N2O2/c1-10-5-6-11(8-14)13(16)15(10)9-12-4-2-3-7-17-12/h5-6,12H,2-4,7,9H2,1H3
InChIKeyQFGGSHRULGLGOR-UHFFFAOYSA-N
XLogP1.60
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile (CID 107072744) is 6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile is Cc1ccc(C#N)c(=O)n1CC1CCCCO1.
What is the InChIKey of 6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is QFGGSHRULGLGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10-5-6-11(8-14)13(16)15(10)9-12-4-2-3-7-17-12/h5-6,12H,2-4,7,9H2,1H3.
What are the key properties of 6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile?
6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 232.28 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(oxan-2-ylmethyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 107072744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).