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

C7H9NO3 — CID 54750527

IUPAC4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one
SMILESCC(=O)C1=C(O)C(C)NC1=O
InChIInChI=1S/C7H9NO3/c1-3-6(10)5(4(2)9)7(11)8-3/h3,10H,1-2H3,(H,8,11)
InChIKeyRRIKLNGQMTWPLJ-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.09
Rot. Bonds1

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

4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one (PubChem CID 54750527) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one
PubChem CID54750527
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one
SMILESCC(=O)C1=C(O)C(C)NC1=O
InChIInChI=1S/C7H9NO3/c1-3-6(10)5(4(2)9)7(11)8-3/h3,10H,1-2H3,(H,8,11)
InChIKeyRRIKLNGQMTWPLJ-UHFFFAOYSA-N
XLogP-0.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hydroxy-2-methyl-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one (CID 54750527) is 4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one is CC(=O)C1=C(O)C(C)NC1=O.
What is the InChIKey of 4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one?
The InChIKey is RRIKLNGQMTWPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-3-6(10)5(4(2)9)7(11)8-3/h3,10H,1-2H3,(H,8,11).
What are the key properties of 4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one?
4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one has a molecular weight of 155.15 g/mol, XLogP of -0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-hydroxy-2-methyl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 54750527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).