2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone

C17H19NO — CID 142168766

IUPAC2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(C(=O)CC2=CC=CC(C)(C)C=C2)cn1
InChIInChI=1S/C17H19NO/c1-13-6-7-15(12-18-13)16(19)11-14-5-4-9-17(2,3)10-8-14/h4-10,12H,11H2,1-3H3
InChIKeyILMGRLFKBZRYQZ-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.04
Rot. Bonds3

About 2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone

2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone (PubChem CID 142168766) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone
PubChem CID142168766
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone
SMILESCc1ccc(C(=O)CC2=CC=CC(C)(C)C=C2)cn1
InChIInChI=1S/C17H19NO/c1-13-6-7-15(12-18-13)16(19)11-14-5-4-9-17(2,3)10-8-14/h4-10,12H,11H2,1-3H3
InChIKeyILMGRLFKBZRYQZ-UHFFFAOYSA-N
XLogP4.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone?
The IUPAC name of 2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone (CID 142168766) is 2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone is Cc1ccc(C(=O)CC2=CC=CC(C)(C)C=C2)cn1.
What is the InChIKey of 2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone?
The InChIKey is ILMGRLFKBZRYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-13-6-7-15(12-18-13)16(19)11-14-5-4-9-17(2,3)10-8-14/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone?
2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone has a molecular weight of 253.34 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 142168766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).