1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one

C11H19NO — CID 58336896

IUPAC1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one
SMILESCCC1=C(C)CN(C(C)(C)C)C1=O
InChIInChI=1S/C11H19NO/c1-6-9-8(2)7-12(10(9)13)11(3,4)5/h6-7H2,1-5H3
InChIKeyXQUZYFCWBKKNNE-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.35
Rot. Bonds1

About 1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one

1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one (PubChem CID 58336896) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one
PubChem CID58336896
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one
SMILESCCC1=C(C)CN(C(C)(C)C)C1=O
InChIInChI=1S/C11H19NO/c1-6-9-8(2)7-12(10(9)13)11(3,4)5/h6-7H2,1-5H3
InChIKeyXQUZYFCWBKKNNE-UHFFFAOYSA-N
XLogP2.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one?
The IUPAC name of 1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one (CID 58336896) is 1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one?
The canonical SMILES for 1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one is CCC1=C(C)CN(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one?
The InChIKey is XQUZYFCWBKKNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-6-9-8(2)7-12(10(9)13)11(3,4)5/h6-7H2,1-5H3.
What are the key properties of 1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one?
1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one has a molecular weight of 181.28 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethyl-3-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 58336896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).