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

C15H11Cl2NO — CID 11358285

IUPAC2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCOc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H11Cl2NO/c1-11-4-2-5-12(18-11)6-3-9-19-13-7-8-14(16)15(17)10-13/h2,4-5,7-8,10H,9H2,1H3
InChIKeyKLNYAVJEWANGJP-UHFFFAOYSA-N
MW292.17 g/mol
LogP4.13
Rot. Bonds2

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

2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine (PubChem CID 11358285) has the molecular formula C15H11Cl2NO and a molecular weight of 292.17 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine
PubChem CID11358285
Molecular FormulaC15H11Cl2NO
Molecular Weight292.17 g/mol
Exact Mass291.02
IUPAC Name2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine
SMILESCc1cccc(C#CCOc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H11Cl2NO/c1-11-4-2-5-12(18-11)6-3-9-19-13-7-8-14(16)15(17)10-13/h2,4-5,7-8,10H,9H2,1H3
InChIKeyKLNYAVJEWANGJP-UHFFFAOYSA-N
XLogP4.13
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 54.13
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-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine?
The IUPAC name of 2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine (CID 11358285) is 2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine.
What is the SMILES notation for 2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine?
The canonical SMILES for 2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine is Cc1cccc(C#CCOc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine?
The InChIKey is KLNYAVJEWANGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO/c1-11-4-2-5-12(18-11)6-3-9-19-13-7-8-14(16)15(17)10-13/h2,4-5,7-8,10H,9H2,1H3.
What are the key properties of 2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine?
2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine has a molecular weight of 292.17 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenoxy)prop-1-ynyl]-6-methylpyridine is sourced from PubChem (CID 11358285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).