1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile

C11H13ClN2O — CID 10443632

IUPAC1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCCCCn1c(Cl)c(C#N)c(C)cc1=O
InChIInChI=1S/C11H13ClN2O/c1-3-4-5-14-10(15)6-8(2)9(7-13)11(14)12/h6H,3-5H2,1-2H3
InChIKeyJBUQJIZBVIKPSM-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.48
Rot. Bonds3

About 1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile

1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile (PubChem CID 10443632) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile
PubChem CID10443632
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile
SMILESCCCCn1c(Cl)c(C#N)c(C)cc1=O
InChIInChI=1S/C11H13ClN2O/c1-3-4-5-14-10(15)6-8(2)9(7-13)11(14)12/h6H,3-5H2,1-2H3
InChIKeyJBUQJIZBVIKPSM-UHFFFAOYSA-N
XLogP2.48
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile (CID 10443632) is 1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile is CCCCn1c(Cl)c(C#N)c(C)cc1=O.
What is the InChIKey of 1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile?
The InChIKey is JBUQJIZBVIKPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-3-4-5-14-10(15)6-8(2)9(7-13)11(14)12/h6H,3-5H2,1-2H3.
What are the key properties of 1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile?
1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile has a molecular weight of 224.69 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-chloro-4-methyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 10443632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).