3-(3,5-dichlorophenyl)-4-ethynylpyridine

C13H7Cl2N — CID 169447945

IUPAC3-(3,5-dichlorophenyl)-4-ethynylpyridine
SMILESC#Cc1ccncc1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H7Cl2N/c1-2-9-3-4-16-8-13(9)10-5-11(14)7-12(15)6-10/h1,3-8H
InChIKeyYMGYVYNRICODBI-UHFFFAOYSA-N
MW248.11 g/mol
LogP4.04
Rot. Bonds1

About 3-(3,5-dichlorophenyl)-4-ethynylpyridine

3-(3,5-dichlorophenyl)-4-ethynylpyridine (PubChem CID 169447945) has the molecular formula C13H7Cl2N and a molecular weight of 248.11 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-4-ethynylpyridine.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-4-ethynylpyridine
PubChem CID169447945
Molecular FormulaC13H7Cl2N
Molecular Weight248.11 g/mol
Exact Mass247.00
IUPAC Name3-(3,5-dichlorophenyl)-4-ethynylpyridine
SMILESC#Cc1ccncc1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H7Cl2N/c1-2-9-3-4-16-8-13(9)10-5-11(14)7-12(15)6-10/h1,3-8H
InChIKeyYMGYVYNRICODBI-UHFFFAOYSA-N
XLogP4.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(3,5-dichlorophenyl)-4-ethynylpyridine?
The IUPAC name of 3-(3,5-dichlorophenyl)-4-ethynylpyridine (CID 169447945) is 3-(3,5-dichlorophenyl)-4-ethynylpyridine.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-4-ethynylpyridine?
The canonical SMILES for 3-(3,5-dichlorophenyl)-4-ethynylpyridine is C#Cc1ccncc1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-4-ethynylpyridine?
The InChIKey is YMGYVYNRICODBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N/c1-2-9-3-4-16-8-13(9)10-5-11(14)7-12(15)6-10/h1,3-8H.
What are the key properties of 3-(3,5-dichlorophenyl)-4-ethynylpyridine?
3-(3,5-dichlorophenyl)-4-ethynylpyridine has a molecular weight of 248.11 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-4-ethynylpyridine is sourced from PubChem (CID 169447945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).