4-acetyl-3-methyl-1,2-dihydropyrrol-5-one

C7H9NO2 — CID 45085571

IUPAC4-acetyl-3-methyl-1,2-dihydropyrrol-5-one
SMILESCC(=O)C1=C(C)CNC1=O
InChIInChI=1S/C7H9NO2/c1-4-3-8-7(10)6(4)5(2)9/h3H2,1-2H3,(H,8,10)
InChIKeyZAGLGNHLRQTQON-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.02
Rot. Bonds1

About 4-acetyl-3-methyl-1,2-dihydropyrrol-5-one

4-acetyl-3-methyl-1,2-dihydropyrrol-5-one (PubChem CID 45085571) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 4-acetyl-3-methyl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-acetyl-3-methyl-1,2-dihydropyrrol-5-one
PubChem CID45085571
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name4-acetyl-3-methyl-1,2-dihydropyrrol-5-one
SMILESCC(=O)C1=C(C)CNC1=O
InChIInChI=1S/C7H9NO2/c1-4-3-8-7(10)6(4)5(2)9/h3H2,1-2H3,(H,8,10)
InChIKeyZAGLGNHLRQTQON-UHFFFAOYSA-N
XLogP0.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-methyl-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-acetyl-3-methyl-1,2-dihydropyrrol-5-one (CID 45085571) is 4-acetyl-3-methyl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-acetyl-3-methyl-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-acetyl-3-methyl-1,2-dihydropyrrol-5-one is CC(=O)C1=C(C)CNC1=O.
What is the InChIKey of 4-acetyl-3-methyl-1,2-dihydropyrrol-5-one?
The InChIKey is ZAGLGNHLRQTQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-4-3-8-7(10)6(4)5(2)9/h3H2,1-2H3,(H,8,10).
What are the key properties of 4-acetyl-3-methyl-1,2-dihydropyrrol-5-one?
4-acetyl-3-methyl-1,2-dihydropyrrol-5-one has a molecular weight of 139.15 g/mol, XLogP of 0.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-methyl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 45085571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).