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

C9H13NO — CID 76611778

IUPAC3-tert-butyl-3H-pyridin-2-one
SMILESCC(C)(C)C1C=CC=NC1=O
InChIInChI=1S/C9H13NO/c1-9(2,3)7-5-4-6-10-8(7)11/h4-7H,1-3H3
InChIKeyILOAWTSZOCOFEI-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.82
Rot. Bonds

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

3-tert-butyl-3H-pyridin-2-one (PubChem CID 76611778) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-tert-butyl-3H-pyridin-2-one.

Molecular Properties

Compound Name3-tert-butyl-3H-pyridin-2-one
PubChem CID76611778
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-tert-butyl-3H-pyridin-2-one
SMILESCC(C)(C)C1C=CC=NC1=O
InChIInChI=1S/C9H13NO/c1-9(2,3)7-5-4-6-10-8(7)11/h4-7H,1-3H3
InChIKeyILOAWTSZOCOFEI-UHFFFAOYSA-N
XLogP1.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-tert-butyl-3H-pyridin-2-one 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 3-tert-butyl-3H-pyridin-2-one?
The IUPAC name of 3-tert-butyl-3H-pyridin-2-one (CID 76611778) is 3-tert-butyl-3H-pyridin-2-one.
What is the SMILES notation for 3-tert-butyl-3H-pyridin-2-one?
The canonical SMILES for 3-tert-butyl-3H-pyridin-2-one is CC(C)(C)C1C=CC=NC1=O.
What is the InChIKey of 3-tert-butyl-3H-pyridin-2-one?
The InChIKey is ILOAWTSZOCOFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-9(2,3)7-5-4-6-10-8(7)11/h4-7H,1-3H3.
What are the key properties of 3-tert-butyl-3H-pyridin-2-one?
3-tert-butyl-3H-pyridin-2-one has a molecular weight of 151.21 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3H-pyridin-2-one is sourced from PubChem (CID 76611778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).