2-(1-chloroethyl)pyridine-4-carbonitrile

C8H7ClN2 — CID 72583051

IUPAC2-(1-chloroethyl)pyridine-4-carbonitrile
SMILESCC(Cl)c1cc(C#N)ccn1
InChIInChI=1S/C8H7ClN2/c1-6(9)8-4-7(5-10)2-3-11-8/h2-4,6H,1H3
InChIKeyBWSQYAUQJQKVOO-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.25
Rot. Bonds1

About 2-(1-chloroethyl)pyridine-4-carbonitrile

2-(1-chloroethyl)pyridine-4-carbonitrile (PubChem CID 72583051) has the molecular formula C8H7ClN2 and a molecular weight of 166.61 g/mol. Its IUPAC name is 2-(1-chloroethyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)pyridine-4-carbonitrile
PubChem CID72583051
Molecular FormulaC8H7ClN2
Molecular Weight166.61 g/mol
Exact Mass166.03
IUPAC Name2-(1-chloroethyl)pyridine-4-carbonitrile
SMILESCC(Cl)c1cc(C#N)ccn1
InChIInChI=1S/C8H7ClN2/c1-6(9)8-4-7(5-10)2-3-11-8/h2-4,6H,1H3
InChIKeyBWSQYAUQJQKVOO-UHFFFAOYSA-N
XLogP2.25
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(1-chloroethyl)pyridine-4-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)pyridine-4-carbonitrile (CID 72583051) is 2-(1-chloroethyl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)pyridine-4-carbonitrile is CC(Cl)c1cc(C#N)ccn1.
What is the InChIKey of 2-(1-chloroethyl)pyridine-4-carbonitrile?
The InChIKey is BWSQYAUQJQKVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2/c1-6(9)8-4-7(5-10)2-3-11-8/h2-4,6H,1H3.
What are the key properties of 2-(1-chloroethyl)pyridine-4-carbonitrile?
2-(1-chloroethyl)pyridine-4-carbonitrile has a molecular weight of 166.61 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)pyridine-4-carbonitrile is sourced from PubChem (CID 72583051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).