4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one

C11H19NO — CID 59598424

IUPAC4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one
SMILESCC1=C(C(C)(C)C)C(=O)N(C)C1C
InChIInChI=1S/C11H19NO/c1-7-8(2)12(6)10(13)9(7)11(3,4)5/h8H,1-6H3
InChIKeyOTAARQLLBMZSAC-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.21
Rot. Bonds

About 4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one

4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one (PubChem CID 59598424) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one
PubChem CID59598424
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one
SMILESCC1=C(C(C)(C)C)C(=O)N(C)C1C
InChIInChI=1S/C11H19NO/c1-7-8(2)12(6)10(13)9(7)11(3,4)5/h8H,1-6H3
InChIKeyOTAARQLLBMZSAC-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one?
The IUPAC name of 4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one (CID 59598424) is 4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one?
The canonical SMILES for 4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one is CC1=C(C(C)(C)C)C(=O)N(C)C1C.
What is the InChIKey of 4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one?
The InChIKey is OTAARQLLBMZSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-7-8(2)12(6)10(13)9(7)11(3,4)5/h8H,1-6H3.
What are the key properties of 4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one?
4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one has a molecular weight of 181.28 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2,3-trimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 59598424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).