1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one

C7H8BrNO2 — CID 14526752

IUPAC1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one
SMILESCC(=O)N1C(=O)C=C(C)C1Br
InChIInChI=1S/C7H8BrNO2/c1-4-3-6(11)9(5(2)10)7(4)8/h3,7H,1-2H3
InChIKeyZOMWSDHEDWOSSM-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.04
Rot. Bonds

About 1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one

1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one (PubChem CID 14526752) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is 1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one
PubChem CID14526752
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Name1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one
SMILESCC(=O)N1C(=O)C=C(C)C1Br
InChIInChI=1S/C7H8BrNO2/c1-4-3-6(11)9(5(2)10)7(4)8/h3,7H,1-2H3
InChIKeyZOMWSDHEDWOSSM-UHFFFAOYSA-N
XLogP1.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one?
The IUPAC name of 1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one (CID 14526752) is 1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one?
The canonical SMILES for 1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one is CC(=O)N1C(=O)C=C(C)C1Br.
What is the InChIKey of 1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one?
The InChIKey is ZOMWSDHEDWOSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-4-3-6(11)9(5(2)10)7(4)8/h3,7H,1-2H3.
What are the key properties of 1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one?
1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one has a molecular weight of 218.05 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-bromo-3-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 14526752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).