6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine

C15H12ClN — CID 161409978

IUPAC6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine
SMILESC#CC1=CC=C(c2ccc(Cl)cc2)N(C)C1=C
InChIInChI=1S/C15H12ClN/c1-4-12-7-10-15(17(3)11(12)2)13-5-8-14(16)9-6-13/h1,5-10H,2H2,3H3
InChIKeyQLRFOSVFWSXQAT-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.70
Rot. Bonds1

About 6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine

6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine (PubChem CID 161409978) has the molecular formula C15H12ClN and a molecular weight of 241.72 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine
PubChem CID161409978
Molecular FormulaC15H12ClN
Molecular Weight241.72 g/mol
Exact Mass241.07
IUPAC Name6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine
SMILESC#CC1=CC=C(c2ccc(Cl)cc2)N(C)C1=C
InChIInChI=1S/C15H12ClN/c1-4-12-7-10-15(17(3)11(12)2)13-5-8-14(16)9-6-13/h1,5-10H,2H2,3H3
InChIKeyQLRFOSVFWSXQAT-UHFFFAOYSA-N
XLogP3.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.70
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 6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine?
The IUPAC name of 6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine (CID 161409978) is 6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine?
The canonical SMILES for 6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine is C#CC1=CC=C(c2ccc(Cl)cc2)N(C)C1=C.
What is the InChIKey of 6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine?
The InChIKey is QLRFOSVFWSXQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN/c1-4-12-7-10-15(17(3)11(12)2)13-5-8-14(16)9-6-13/h1,5-10H,2H2,3H3.
What are the key properties of 6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine?
6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine has a molecular weight of 241.72 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-ethynyl-1-methyl-2-methylidenepyridine is sourced from PubChem (CID 161409978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).