4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile

C8H8N2O2 — CID 71309804

IUPAC4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile
SMILES[2H]C([2H])([2H])n1ccc(OC)c(C#N)c1=O
InChIInChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3/i1D3
InChIKeyPETSAYFQSGAEQY-FIBGUPNXSA-N
MW167.18 g/mol
LogP0.27
Rot. Bonds2

About 4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile

4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile (PubChem CID 71309804) has the molecular formula C8H8N2O2 and a molecular weight of 167.18 g/mol. Its IUPAC name is 4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile
PubChem CID71309804
Molecular FormulaC8H8N2O2
Molecular Weight167.18 g/mol
Exact Mass167.08
IUPAC Name4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile
SMILES[2H]C([2H])([2H])n1ccc(OC)c(C#N)c1=O
InChIInChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3/i1D3
InChIKeyPETSAYFQSGAEQY-FIBGUPNXSA-N
XLogP0.27
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile?
The IUPAC name of 4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile (CID 71309804) is 4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile?
The canonical SMILES for 4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile is [2H]C([2H])([2H])n1ccc(OC)c(C#N)c1=O.
What is the InChIKey of 4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile?
The InChIKey is PETSAYFQSGAEQY-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3/i1D3.
What are the key properties of 4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile?
4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile has a molecular weight of 167.18 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-oxo-1-(trideuteriomethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 71309804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).