1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane

C12H18N2O3 — CID 161039522

IUPAC1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane
SMILESC.CCOCCn1c(O)c(C#N)c(C)cc1=O
InChIInChI=1S/C11H14N2O3.CH4/c1-3-16-5-4-13-10(14)6-8(2)9(7-12)11(13)15;/h6,15H,3-5H2,1-2H3;1H4
InChIKeyDBJPUKVUAMDWTM-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.41
Rot. Bonds4

About 1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane

1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane (PubChem CID 161039522) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane
PubChem CID161039522
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane
SMILESC.CCOCCn1c(O)c(C#N)c(C)cc1=O
InChIInChI=1S/C11H14N2O3.CH4/c1-3-16-5-4-13-10(14)6-8(2)9(7-12)11(13)15;/h6,15H,3-5H2,1-2H3;1H4
InChIKeyDBJPUKVUAMDWTM-UHFFFAOYSA-N
XLogP1.41
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane 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 1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane?
The IUPAC name of 1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane (CID 161039522) is 1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane?
The canonical SMILES for 1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane is C.CCOCCn1c(O)c(C#N)c(C)cc1=O.
What is the InChIKey of 1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane?
The InChIKey is DBJPUKVUAMDWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3.CH4/c1-3-16-5-4-13-10(14)6-8(2)9(7-12)11(13)15;/h6,15H,3-5H2,1-2H3;1H4.
What are the key properties of 1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane?
1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane has a molecular weight of 238.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile;methane is sourced from PubChem (CID 161039522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).