2-methyl-4-propan-2-ylpyrrol-3-one

C8H11NO — CID 178028823

IUPAC2-methyl-4-propan-2-ylpyrrol-3-one
SMILESCC1=NC=C(C(C)C)C1=O
InChIInChI=1S/C8H11NO/c1-5(2)7-4-9-6(3)8(7)10/h4-5H,1-3H3
InChIKeyGXASUZJJMLQKCV-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.57
Rot. Bonds1

About 2-methyl-4-propan-2-ylpyrrol-3-one

2-methyl-4-propan-2-ylpyrrol-3-one (PubChem CID 178028823) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 2-methyl-4-propan-2-ylpyrrol-3-one.

Molecular Properties

Compound Name2-methyl-4-propan-2-ylpyrrol-3-one
PubChem CID178028823
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name2-methyl-4-propan-2-ylpyrrol-3-one
SMILESCC1=NC=C(C(C)C)C1=O
InChIInChI=1S/C8H11NO/c1-5(2)7-4-9-6(3)8(7)10/h4-5H,1-3H3
InChIKeyGXASUZJJMLQKCV-UHFFFAOYSA-N
XLogP1.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-propan-2-ylpyrrol-3-one?
The IUPAC name of 2-methyl-4-propan-2-ylpyrrol-3-one (CID 178028823) is 2-methyl-4-propan-2-ylpyrrol-3-one.
What is the SMILES notation for 2-methyl-4-propan-2-ylpyrrol-3-one?
The canonical SMILES for 2-methyl-4-propan-2-ylpyrrol-3-one is CC1=NC=C(C(C)C)C1=O.
What is the InChIKey of 2-methyl-4-propan-2-ylpyrrol-3-one?
The InChIKey is GXASUZJJMLQKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-5(2)7-4-9-6(3)8(7)10/h4-5H,1-3H3.
What are the key properties of 2-methyl-4-propan-2-ylpyrrol-3-one?
2-methyl-4-propan-2-ylpyrrol-3-one has a molecular weight of 137.18 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-ylpyrrol-3-one is sourced from PubChem (CID 178028823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).