1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile

C10H9N3O — CID 53243166

IUPAC1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)n(CC#N)c(=O)c1C#N
InChIInChI=1S/C10H9N3O/c1-7-5-8(2)13(4-3-11)10(14)9(7)6-12/h5H,4H2,1-2H3
InChIKeyITPATDGTGFJKOY-UHFFFAOYSA-N
MW187.20 g/mol
LogP0.86
Rot. Bonds1

About 1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile

1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 53243166) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID53243166
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)n(CC#N)c(=O)c1C#N
InChIInChI=1S/C10H9N3O/c1-7-5-8(2)13(4-3-11)10(14)9(7)6-12/h5H,4H2,1-2H3
InChIKeyITPATDGTGFJKOY-UHFFFAOYSA-N
XLogP0.86
TPSA69.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile (CID 53243166) is 1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile is Cc1cc(C)n(CC#N)c(=O)c1C#N.
What is the InChIKey of 1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is ITPATDGTGFJKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c1-7-5-8(2)13(4-3-11)10(14)9(7)6-12/h5H,4H2,1-2H3.
What are the key properties of 1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 187.20 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 53243166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).