3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc

C8H11NO3Zn — CID 163722649

IUPAC3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc
SMILESCC(=O)C1=C(O)C(C)(C)NC1=O.[Zn]
InChIInChI=1S/C8H11NO3.Zn/c1-4(10)5-6(11)8(2,3)9-7(5)12;/h11H,1-3H3,(H,9,12);
InChIKeyKSWOUONUEVEQQS-UHFFFAOYSA-N
MW234.57 g/mol
LogP0.29
Rot. Bonds1

About 3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc

3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc (PubChem CID 163722649) has the molecular formula C8H11NO3Zn and a molecular weight of 234.57 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc
PubChem CID163722649
Molecular FormulaC8H11NO3Zn
Molecular Weight234.57 g/mol
Exact Mass233.00
IUPAC Name3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc
SMILESCC(=O)C1=C(O)C(C)(C)NC1=O.[Zn]
InChIInChI=1S/C8H11NO3.Zn/c1-4(10)5-6(11)8(2,3)9-7(5)12;/h11H,1-3H3,(H,9,12);
InChIKeyKSWOUONUEVEQQS-UHFFFAOYSA-N
XLogP0.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.57
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 129708368
3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one
CID 68007633
4-hydroxy-3,5,5-trimethyl-1H-pyrrol-2-one
CID 90349417
7-Acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one
CID 141311741
4-Acetyl-2-ethyl-3-hydroxy-1,2-dihydropyrrol-5-one;carbanide;ZINC
CID 163590720
4-hydroxy-5,5-dimethyl-3-propan-2-yl-1H-pyrrol-2-one
CID 98086764
3-acetyl-4-hydroxy-5-methyl-5-propyl-1H-pyrrol-2-one
CID 130006638
(Z)-2-acetyl-N-tert-butyl-3-hydroxybut-2-enamide
CID 133682754

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc?
The IUPAC name of 3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc (CID 163722649) is 3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc.
What is the SMILES notation for 3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc?
The canonical SMILES for 3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc is CC(=O)C1=C(O)C(C)(C)NC1=O.[Zn].
What is the InChIKey of 3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc?
The InChIKey is KSWOUONUEVEQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3.Zn/c1-4(10)5-6(11)8(2,3)9-7(5)12;/h11H,1-3H3,(H,9,12);.
What are the key properties of 3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc?
3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc has a molecular weight of 234.57 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-5,5-dimethyl-1H-pyrrol-2-one;zinc is sourced from PubChem (CID 163722649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).