5-chloro-6-ethynylpyridine-3-carbonitrile

C8H3ClN2 — CID 122241554

IUPAC5-chloro-6-ethynylpyridine-3-carbonitrile
SMILESC#Cc1ncc(C#N)cc1Cl
InChIInChI=1S/C8H3ClN2/c1-2-8-7(9)3-6(4-10)5-11-8/h1,3,5H
InChIKeyUXWAWLWYQJCDNA-UHFFFAOYSA-N
MW162.58 g/mol
LogP1.59
Rot. Bonds

About 5-chloro-6-ethynylpyridine-3-carbonitrile

5-chloro-6-ethynylpyridine-3-carbonitrile (PubChem CID 122241554) has the molecular formula C8H3ClN2 and a molecular weight of 162.58 g/mol. Its IUPAC name is 5-chloro-6-ethynylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-ethynylpyridine-3-carbonitrile
PubChem CID122241554
Molecular FormulaC8H3ClN2
Molecular Weight162.58 g/mol
Exact Mass162.00
IUPAC Name5-chloro-6-ethynylpyridine-3-carbonitrile
SMILESC#Cc1ncc(C#N)cc1Cl
InChIInChI=1S/C8H3ClN2/c1-2-8-7(9)3-6(4-10)5-11-8/h1,3,5H
InChIKeyUXWAWLWYQJCDNA-UHFFFAOYSA-N
XLogP1.59
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.58
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethynylpyridine-3-carbonitrile?
The IUPAC name of 5-chloro-6-ethynylpyridine-3-carbonitrile (CID 122241554) is 5-chloro-6-ethynylpyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-ethynylpyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-ethynylpyridine-3-carbonitrile is C#Cc1ncc(C#N)cc1Cl.
What is the InChIKey of 5-chloro-6-ethynylpyridine-3-carbonitrile?
The InChIKey is UXWAWLWYQJCDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2/c1-2-8-7(9)3-6(4-10)5-11-8/h1,3,5H.
What are the key properties of 5-chloro-6-ethynylpyridine-3-carbonitrile?
5-chloro-6-ethynylpyridine-3-carbonitrile has a molecular weight of 162.58 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethynylpyridine-3-carbonitrile is sourced from PubChem (CID 122241554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).