2,3,6-trimethyl-1H-pyridin-4-one

C8H11NO — CID 45079754

IUPAC2,3,6-trimethyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C)c(C)[nH]1
InChIInChI=1S/C8H11NO/c1-5-4-8(10)6(2)7(3)9-5/h4H,1-3H3,(H,9,10)
InChIKeyNDJWLSITSJBUKQ-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.30
Rot. Bonds

About 2,3,6-trimethyl-1H-pyridin-4-one

2,3,6-trimethyl-1H-pyridin-4-one (PubChem CID 45079754) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2,3,6-trimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2,3,6-trimethyl-1H-pyridin-4-one
PubChem CID45079754
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2,3,6-trimethyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C)c(C)[nH]1
InChIInChI=1S/C8H11NO/c1-5-4-8(10)6(2)7(3)9-5/h4H,1-3H3,(H,9,10)
InChIKeyNDJWLSITSJBUKQ-UHFFFAOYSA-N
XLogP1.30
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-1H-pyridin-4-one?
The IUPAC name of 2,3,6-trimethyl-1H-pyridin-4-one (CID 45079754) is 2,3,6-trimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2,3,6-trimethyl-1H-pyridin-4-one?
The canonical SMILES for 2,3,6-trimethyl-1H-pyridin-4-one is Cc1cc(=O)c(C)c(C)[nH]1.
What is the InChIKey of 2,3,6-trimethyl-1H-pyridin-4-one?
The InChIKey is NDJWLSITSJBUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-5-4-8(10)6(2)7(3)9-5/h4H,1-3H3,(H,9,10).
What are the key properties of 2,3,6-trimethyl-1H-pyridin-4-one?
2,3,6-trimethyl-1H-pyridin-4-one has a molecular weight of 137.18 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethyl-1H-pyridin-4-one is sourced from PubChem (CID 45079754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).