4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one

C9H15NO2 — CID 135170716

IUPAC4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one
SMILESCN1C(=O)C(C(C)(C)C)=CC1O
InChIInChI=1S/C9H15NO2/c1-9(2,3)6-5-7(11)10(4)8(6)12/h5,7,11H,1-4H3
InChIKeyPHSBHTFTXSZWEI-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.75
Rot. Bonds

About 4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one

4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one (PubChem CID 135170716) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one
PubChem CID135170716
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one
SMILESCN1C(=O)C(C(C)(C)C)=CC1O
InChIInChI=1S/C9H15NO2/c1-9(2,3)6-5-7(11)10(4)8(6)12/h5,7,11H,1-4H3
InChIKeyPHSBHTFTXSZWEI-UHFFFAOYSA-N
XLogP0.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one?
The IUPAC name of 4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one (CID 135170716) is 4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one?
The canonical SMILES for 4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one is CN1C(=O)C(C(C)(C)C)=CC1O.
What is the InChIKey of 4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one?
The InChIKey is PHSBHTFTXSZWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(2,3)6-5-7(11)10(4)8(6)12/h5,7,11H,1-4H3.
What are the key properties of 4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one?
4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one has a molecular weight of 169.22 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-hydroxy-1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 135170716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).