1-(6-tert-butyl-3-pyridinyl)ethanone

C11H15NO — CID 12064745

IUPAC1-(6-tert-butyl-3-pyridinyl)ethanone
SMILESCC(=O)c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C11H15NO/c1-8(13)9-5-6-10(12-7-9)11(2,3)4/h5-7H,1-4H3
InChIKeyMPJQQCMTOSLRJC-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.58
Rot. Bonds1

About 1-(6-tert-butyl-3-pyridinyl)ethanone

1-(6-tert-butyl-3-pyridinyl)ethanone (PubChem CID 12064745) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-(6-tert-butyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(6-tert-butyl-3-pyridinyl)ethanone
PubChem CID12064745
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-(6-tert-butyl-3-pyridinyl)ethanone
SMILESCC(=O)c1ccc(C(C)(C)C)nc1
InChIInChI=1S/C11H15NO/c1-8(13)9-5-6-10(12-7-9)11(2,3)4/h5-7H,1-4H3
InChIKeyMPJQQCMTOSLRJC-UHFFFAOYSA-N
XLogP2.58
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-3-pyridinyl)ethanone?
The IUPAC name of 1-(6-tert-butyl-3-pyridinyl)ethanone (CID 12064745) is 1-(6-tert-butyl-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(6-tert-butyl-3-pyridinyl)ethanone?
The canonical SMILES for 1-(6-tert-butyl-3-pyridinyl)ethanone is CC(=O)c1ccc(C(C)(C)C)nc1.
What is the InChIKey of 1-(6-tert-butyl-3-pyridinyl)ethanone?
The InChIKey is MPJQQCMTOSLRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-8(13)9-5-6-10(12-7-9)11(2,3)4/h5-7H,1-4H3.
What are the key properties of 1-(6-tert-butyl-3-pyridinyl)ethanone?
1-(6-tert-butyl-3-pyridinyl)ethanone has a molecular weight of 177.25 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-3-pyridinyl)ethanone is sourced from PubChem (CID 12064745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).