3-butyl-4-methylpyrrol-2-one

C9H13NO — CID 20504618

IUPAC3-butyl-4-methylpyrrol-2-one
SMILESCCCCC1=C(C)C=NC1=O
InChIInChI=1S/C9H13NO/c1-3-4-5-8-7(2)6-10-9(8)11/h6H,3-5H2,1-2H3
InChIKeyUNDRJPCGMOTRFZ-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.10
Rot. Bonds3

About 3-butyl-4-methylpyrrol-2-one

3-butyl-4-methylpyrrol-2-one (PubChem CID 20504618) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-butyl-4-methylpyrrol-2-one.

Molecular Properties

Compound Name3-butyl-4-methylpyrrol-2-one
PubChem CID20504618
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name3-butyl-4-methylpyrrol-2-one
SMILESCCCCC1=C(C)C=NC1=O
InChIInChI=1S/C9H13NO/c1-3-4-5-8-7(2)6-10-9(8)11/h6H,3-5H2,1-2H3
InChIKeyUNDRJPCGMOTRFZ-UHFFFAOYSA-N
XLogP2.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methylpyrrol-2-one?
The IUPAC name of 3-butyl-4-methylpyrrol-2-one (CID 20504618) is 3-butyl-4-methylpyrrol-2-one.
What is the SMILES notation for 3-butyl-4-methylpyrrol-2-one?
The canonical SMILES for 3-butyl-4-methylpyrrol-2-one is CCCCC1=C(C)C=NC1=O.
What is the InChIKey of 3-butyl-4-methylpyrrol-2-one?
The InChIKey is UNDRJPCGMOTRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-4-5-8-7(2)6-10-9(8)11/h6H,3-5H2,1-2H3.
What are the key properties of 3-butyl-4-methylpyrrol-2-one?
3-butyl-4-methylpyrrol-2-one has a molecular weight of 151.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methylpyrrol-2-one is sourced from PubChem (CID 20504618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).