1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one

C11H19NO — CID 89359802

IUPAC1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one
SMILESCCC1=C(C(C)C)CN(CC)C1=O
InChIInChI=1S/C11H19NO/c1-5-9-10(8(3)4)7-12(6-2)11(9)13/h8H,5-7H2,1-4H3
InChIKeyVEKOJJKKRNVGOS-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.21
Rot. Bonds3

About 1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one

1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one (PubChem CID 89359802) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one
PubChem CID89359802
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one
SMILESCCC1=C(C(C)C)CN(CC)C1=O
InChIInChI=1S/C11H19NO/c1-5-9-10(8(3)4)7-12(6-2)11(9)13/h8H,5-7H2,1-4H3
InChIKeyVEKOJJKKRNVGOS-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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 1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one (CID 89359802) is 1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one is CCC1=C(C(C)C)CN(CC)C1=O.
What is the InChIKey of 1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one?
The InChIKey is VEKOJJKKRNVGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-9-10(8(3)4)7-12(6-2)11(9)13/h8H,5-7H2,1-4H3.
What are the key properties of 1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one?
1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one has a molecular weight of 181.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-3-propan-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 89359802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).