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

C9H15NO — CID 13331586

IUPAC1-butyl-4-methyl-2H-pyrrol-5-one
SMILESCCCCN1CC=C(C)C1=O
InChIInChI=1S/C9H15NO/c1-3-4-6-10-7-5-8(2)9(10)11/h5H,3-4,6-7H2,1-2H3
InChIKeyVWBNYZABPLNNHI-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.58
Rot. Bonds3

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

1-butyl-4-methyl-2H-pyrrol-5-one (PubChem CID 13331586) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-butyl-4-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-4-methyl-2H-pyrrol-5-one
PubChem CID13331586
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-butyl-4-methyl-2H-pyrrol-5-one
SMILESCCCCN1CC=C(C)C1=O
InChIInChI=1S/C9H15NO/c1-3-4-6-10-7-5-8(2)9(10)11/h5H,3-4,6-7H2,1-2H3
InChIKeyVWBNYZABPLNNHI-UHFFFAOYSA-N
XLogP1.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-methyl-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-4-methyl-2H-pyrrol-5-one (CID 13331586) is 1-butyl-4-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-4-methyl-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-4-methyl-2H-pyrrol-5-one is CCCCN1CC=C(C)C1=O.
What is the InChIKey of 1-butyl-4-methyl-2H-pyrrol-5-one?
The InChIKey is VWBNYZABPLNNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-4-6-10-7-5-8(2)9(10)11/h5H,3-4,6-7H2,1-2H3.
What are the key properties of 1-butyl-4-methyl-2H-pyrrol-5-one?
1-butyl-4-methyl-2H-pyrrol-5-one has a molecular weight of 153.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 13331586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).