1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone

C16H19NO — CID 142169119

IUPAC1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone
SMILESCc1cccc(CC(=O)C2=CCC(C)CC=C2)n1
InChIInChI=1S/C16H19NO/c1-12-5-3-7-14(10-9-12)16(18)11-15-8-4-6-13(2)17-15/h3-4,6-8,10,12H,5,9,11H2,1-2H3
InChIKeyLSIAURXJCSVSGD-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.41
Rot. Bonds3

About 1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone

1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone (PubChem CID 142169119) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone
PubChem CID142169119
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone
SMILESCc1cccc(CC(=O)C2=CCC(C)CC=C2)n1
InChIInChI=1S/C16H19NO/c1-12-5-3-7-14(10-9-12)16(18)11-15-8-4-6-13(2)17-15/h3-4,6-8,10,12H,5,9,11H2,1-2H3
InChIKeyLSIAURXJCSVSGD-UHFFFAOYSA-N
XLogP3.41
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone?
The IUPAC name of 1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone (CID 142169119) is 1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone is Cc1cccc(CC(=O)C2=CCC(C)CC=C2)n1.
What is the InChIKey of 1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone?
The InChIKey is LSIAURXJCSVSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-12-5-3-7-14(10-9-12)16(18)11-15-8-4-6-13(2)17-15/h3-4,6-8,10,12H,5,9,11H2,1-2H3.
What are the key properties of 1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone?
1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone has a molecular weight of 241.33 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohepta-1,6-dien-1-yl)-2-(6-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 142169119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).