4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one

C9H13NO3 — CID 54695526

IUPAC4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one
SMILESCC(=O)C1=C(O)C(C(C)C)NC1=O
InChIInChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,7,12H,1-3H3,(H,10,13)
InChIKeyJYLWAPLSGOUVIV-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.54
Rot. Bonds2

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

4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one (PubChem CID 54695526) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one
PubChem CID54695526
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one
SMILESCC(=O)C1=C(O)C(C(C)C)NC1=O
InChIInChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,7,12H,1-3H3,(H,10,13)
InChIKeyJYLWAPLSGOUVIV-UHFFFAOYSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.54
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-propan-2-yl-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one (CID 54695526) is 4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one is CC(=O)C1=C(O)C(C(C)C)NC1=O.
What is the InChIKey of 4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one?
The InChIKey is JYLWAPLSGOUVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,7,12H,1-3H3,(H,10,13).
What are the key properties of 4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one?
4-acetyl-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one has a molecular weight of 183.21 g/mol, XLogP of 0.54, 2 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-propan-2-yl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 54695526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).