5-(2-oxoethyl)pyridine-2-carbonitrile

C8H6N2O — CID 83872407

IUPAC5-(2-oxoethyl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(CC=O)cn1
InChIInChI=1S/C8H6N2O/c9-5-8-2-1-7(3-4-11)6-10-8/h1-2,4,6H,3H2
InChIKeyHHUIYHKJXMTTCV-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.69
Rot. Bonds2

About 5-(2-oxoethyl)pyridine-2-carbonitrile

5-(2-oxoethyl)pyridine-2-carbonitrile (PubChem CID 83872407) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 5-(2-oxoethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(2-oxoethyl)pyridine-2-carbonitrile
PubChem CID83872407
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name5-(2-oxoethyl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(CC=O)cn1
InChIInChI=1S/C8H6N2O/c9-5-8-2-1-7(3-4-11)6-10-8/h1-2,4,6H,3H2
InChIKeyHHUIYHKJXMTTCV-UHFFFAOYSA-N
XLogP0.69
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-oxoethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-(2-oxoethyl)pyridine-2-carbonitrile (CID 83872407) is 5-(2-oxoethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(2-oxoethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(2-oxoethyl)pyridine-2-carbonitrile is N#Cc1ccc(CC=O)cn1.
What is the InChIKey of 5-(2-oxoethyl)pyridine-2-carbonitrile?
The InChIKey is HHUIYHKJXMTTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O/c9-5-8-2-1-7(3-4-11)6-10-8/h1-2,4,6H,3H2.
What are the key properties of 5-(2-oxoethyl)pyridine-2-carbonitrile?
5-(2-oxoethyl)pyridine-2-carbonitrile has a molecular weight of 146.15 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxoethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 83872407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).