6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile

C13H18N2O2 — CID 107073006

IUPAC6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(=O)n1CCOCC(C)C
InChIInChI=1S/C13H18N2O2/c1-10(2)9-17-7-6-15-11(3)4-5-12(8-14)13(15)16/h4-5,10H,6-7,9H2,1-3H3
InChIKeyJPMSUVXEKDUKRP-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.70
Rot. Bonds5

About 6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile

6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile (PubChem CID 107073006) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile
PubChem CID107073006
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(=O)n1CCOCC(C)C
InChIInChI=1S/C13H18N2O2/c1-10(2)9-17-7-6-15-11(3)4-5-12(8-14)13(15)16/h4-5,10H,6-7,9H2,1-3H3
InChIKeyJPMSUVXEKDUKRP-UHFFFAOYSA-N
XLogP1.70
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile (CID 107073006) is 6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile is Cc1ccc(C#N)c(=O)n1CCOCC(C)C.
What is the InChIKey of 6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is JPMSUVXEKDUKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(2)9-17-7-6-15-11(3)4-5-12(8-14)13(15)16/h4-5,10H,6-7,9H2,1-3H3.
What are the key properties of 6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile?
6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(2-methylpropoxy)ethyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 107073006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).