1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone

C16H13NO — CID 18763228

IUPAC1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C#Cc2cccc(C)n2)c1
InChIInChI=1S/C16H13NO/c1-12-5-3-8-16(17-12)10-9-14-6-4-7-15(11-14)13(2)18/h3-8,11H,1-2H3
InChIKeyOBDODVKFROBXDX-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.99
Rot. Bonds1

About 1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone

1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone (PubChem CID 18763228) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone
PubChem CID18763228
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone
SMILESCC(=O)c1cccc(C#Cc2cccc(C)n2)c1
InChIInChI=1S/C16H13NO/c1-12-5-3-8-16(17-12)10-9-14-6-4-7-15(11-14)13(2)18/h3-8,11H,1-2H3
InChIKeyOBDODVKFROBXDX-UHFFFAOYSA-N
XLogP2.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.99
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 1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone?
The IUPAC name of 1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone (CID 18763228) is 1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone is CC(=O)c1cccc(C#Cc2cccc(C)n2)c1.
What is the InChIKey of 1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone?
The InChIKey is OBDODVKFROBXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c1-12-5-3-8-16(17-12)10-9-14-6-4-7-15(11-14)13(2)18/h3-8,11H,1-2H3.
What are the key properties of 1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone?
1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone has a molecular weight of 235.29 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 18763228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).