4-tert-butyl-2H-pyridin-3-one

C9H13NO — CID 130466286

IUPAC4-tert-butyl-2H-pyridin-3-one
SMILESCC(C)(C)C1=CC=NCC1=O
InChIInChI=1S/C9H13NO/c1-9(2,3)7-4-5-10-6-8(7)11/h4-5H,6H2,1-3H3
InChIKeyJIFQISOSQRJESU-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.61
Rot. Bonds

About 4-tert-butyl-2H-pyridin-3-one

4-tert-butyl-2H-pyridin-3-one (PubChem CID 130466286) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 4-tert-butyl-2H-pyridin-3-one.

Molecular Properties

Compound Name4-tert-butyl-2H-pyridin-3-one
PubChem CID130466286
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name4-tert-butyl-2H-pyridin-3-one
SMILESCC(C)(C)C1=CC=NCC1=O
InChIInChI=1S/C9H13NO/c1-9(2,3)7-4-5-10-6-8(7)11/h4-5H,6H2,1-3H3
InChIKeyJIFQISOSQRJESU-UHFFFAOYSA-N
XLogP1.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2H-pyridin-3-one?
The IUPAC name of 4-tert-butyl-2H-pyridin-3-one (CID 130466286) is 4-tert-butyl-2H-pyridin-3-one.
What is the SMILES notation for 4-tert-butyl-2H-pyridin-3-one?
The canonical SMILES for 4-tert-butyl-2H-pyridin-3-one is CC(C)(C)C1=CC=NCC1=O.
What is the InChIKey of 4-tert-butyl-2H-pyridin-3-one?
The InChIKey is JIFQISOSQRJESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-9(2,3)7-4-5-10-6-8(7)11/h4-5H,6H2,1-3H3.
What are the key properties of 4-tert-butyl-2H-pyridin-3-one?
4-tert-butyl-2H-pyridin-3-one has a molecular weight of 151.21 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2H-pyridin-3-one is sourced from PubChem (CID 130466286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).