5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile

C10H9ClN2O2 — CID 88708237

IUPAC5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCc1[nH]c(=O)c(C#N)cc1C(=O)CCl
InChIInChI=1S/C10H9ClN2O2/c1-2-8-7(9(14)4-11)3-6(5-12)10(15)13-8/h3H,2,4H2,1H3,(H,13,15)
InChIKeySDEBHALVMNQITG-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.23
Rot. Bonds3

About 5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile

5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 88708237) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID88708237
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCc1[nH]c(=O)c(C#N)cc1C(=O)CCl
InChIInChI=1S/C10H9ClN2O2/c1-2-8-7(9(14)4-11)3-6(5-12)10(15)13-8/h3H,2,4H2,1H3,(H,13,15)
InChIKeySDEBHALVMNQITG-UHFFFAOYSA-N
XLogP1.23
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile (CID 88708237) is 5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile is CCc1[nH]c(=O)c(C#N)cc1C(=O)CCl.
What is the InChIKey of 5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is SDEBHALVMNQITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-2-8-7(9(14)4-11)3-6(5-12)10(15)13-8/h3H,2,4H2,1H3,(H,13,15).
What are the key properties of 5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile?
5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 224.65 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroacetyl)-6-ethyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 88708237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).