1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one

C9H13NO2 — CID 71391391

IUPAC1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one
SMILESCCC1=C(C)CN(C(C)=O)C1=O
InChIInChI=1S/C9H13NO2/c1-4-8-6(2)5-10(7(3)11)9(8)12/h4-5H2,1-3H3
InChIKeyWZPUHXJJUYXZBZ-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.10
Rot. Bonds1

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

1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one (PubChem CID 71391391) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one
PubChem CID71391391
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one
SMILESCCC1=C(C)CN(C(C)=O)C1=O
InChIInChI=1S/C9H13NO2/c1-4-8-6(2)5-10(7(3)11)9(8)12/h4-5H2,1-3H3
InChIKeyWZPUHXJJUYXZBZ-UHFFFAOYSA-N
XLogP1.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one?
The IUPAC name of 1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one (CID 71391391) is 1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one?
The canonical SMILES for 1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one is CCC1=C(C)CN(C(C)=O)C1=O.
What is the InChIKey of 1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one?
The InChIKey is WZPUHXJJUYXZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-8-6(2)5-10(7(3)11)9(8)12/h4-5H2,1-3H3.
What are the key properties of 1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one?
1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one has a molecular weight of 167.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 71391391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).