2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine

C15H12ClNO — CID 11345906

IUPAC2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClNO/c1-12-4-2-5-14(17-12)6-3-11-18-15-9-7-13(16)8-10-15/h2,4-5,7-10H,11H2,1H3
InChIKeyNYPIBVQWIWWODX-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.47
Rot. Bonds2

About 2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine

2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine (PubChem CID 11345906) has the molecular formula C15H12ClNO and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine
PubChem CID11345906
Molecular FormulaC15H12ClNO
Molecular Weight257.72 g/mol
Exact Mass257.06
IUPAC Name2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClNO/c1-12-4-2-5-14(17-12)6-3-11-18-15-9-7-13(16)8-10-15/h2,4-5,7-10H,11H2,1H3
InChIKeyNYPIBVQWIWWODX-UHFFFAOYSA-N
XLogP3.47
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.47
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 2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine?
The IUPAC name of 2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine (CID 11345906) is 2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine?
The canonical SMILES for 2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine is Cc1cccc(C#CCOc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine?
The InChIKey is NYPIBVQWIWWODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO/c1-12-4-2-5-14(17-12)6-3-11-18-15-9-7-13(16)8-10-15/h2,4-5,7-10H,11H2,1H3.
What are the key properties of 2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine?
2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine has a molecular weight of 257.72 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)prop-1-ynyl]-6-methylpyridine is sourced from PubChem (CID 11345906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).