6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile

C13H18N2O2 — CID 82523500

IUPAC6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile
SMILESCOCCn1c(C(C)(C)C)ccc(C#N)c1=O
InChIInChI=1S/C13H18N2O2/c1-13(2,3)11-6-5-10(9-14)12(16)15(11)7-8-17-4/h5-6H,7-8H2,1-4H3
InChIKeyHBPFMXLPPBEKPG-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.66
Rot. Bonds3

About 6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile

6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile (PubChem CID 82523500) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile
PubChem CID82523500
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile
SMILESCOCCn1c(C(C)(C)C)ccc(C#N)c1=O
InChIInChI=1S/C13H18N2O2/c1-13(2,3)11-6-5-10(9-14)12(16)15(11)7-8-17-4/h5-6H,7-8H2,1-4H3
InChIKeyHBPFMXLPPBEKPG-UHFFFAOYSA-N
XLogP1.66
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile (CID 82523500) is 6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile is COCCn1c(C(C)(C)C)ccc(C#N)c1=O.
What is the InChIKey of 6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is HBPFMXLPPBEKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,3)11-6-5-10(9-14)12(16)15(11)7-8-17-4/h5-6H,7-8H2,1-4H3.
What are the key properties of 6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile?
6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 82523500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).