2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine

C16H14ClN — CID 11379837

IUPAC2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCCc2cccc(Cl)c2)n1
InChIInChI=1S/C16H14ClN/c1-13-6-4-11-16(18-13)10-3-2-7-14-8-5-9-15(17)12-14/h4-6,8-9,11-12H,2,7H2,1H3
InChIKeyPLDMRMLBISIHNX-UHFFFAOYSA-N
MW255.75 g/mol
LogP4.03
Rot. Bonds2

About 2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine

2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine (PubChem CID 11379837) has the molecular formula C16H14ClN and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine
PubChem CID11379837
Molecular FormulaC16H14ClN
Molecular Weight255.75 g/mol
Exact Mass255.08
IUPAC Name2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCCc2cccc(Cl)c2)n1
InChIInChI=1S/C16H14ClN/c1-13-6-4-11-16(18-13)10-3-2-7-14-8-5-9-15(17)12-14/h4-6,8-9,11-12H,2,7H2,1H3
InChIKeyPLDMRMLBISIHNX-UHFFFAOYSA-N
XLogP4.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 54.03
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 2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine?
The IUPAC name of 2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine (CID 11379837) is 2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine.
What is the SMILES notation for 2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine?
The canonical SMILES for 2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine is Cc1cccc(C#CCCc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine?
The InChIKey is PLDMRMLBISIHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN/c1-13-6-4-11-16(18-13)10-3-2-7-14-8-5-9-15(17)12-14/h4-6,8-9,11-12H,2,7H2,1H3.
What are the key properties of 2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine?
2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine has a molecular weight of 255.75 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)but-1-ynyl]-6-methylpyridine is sourced from PubChem (CID 11379837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).