3,4-dibromo-1-methyl-2H-pyrrol-5-one

C5H5Br2NO — CID 66815296

IUPAC3,4-dibromo-1-methyl-2H-pyrrol-5-one
SMILESCN1CC(Br)=C(Br)C1=O
InChIInChI=1S/C5H5Br2NO/c1-8-2-3(6)4(7)5(8)9/h2H2,1H3
InChIKeyOKHQKUBDVAPMBF-UHFFFAOYSA-N
MW254.91 g/mol
LogP1.46
Rot. Bonds

About 3,4-dibromo-1-methyl-2H-pyrrol-5-one

3,4-dibromo-1-methyl-2H-pyrrol-5-one (PubChem CID 66815296) has the molecular formula C5H5Br2NO and a molecular weight of 254.91 g/mol. Its IUPAC name is 3,4-dibromo-1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3,4-dibromo-1-methyl-2H-pyrrol-5-one
PubChem CID66815296
Molecular FormulaC5H5Br2NO
Molecular Weight254.91 g/mol
Exact Mass252.87
IUPAC Name3,4-dibromo-1-methyl-2H-pyrrol-5-one
SMILESCN1CC(Br)=C(Br)C1=O
InChIInChI=1S/C5H5Br2NO/c1-8-2-3(6)4(7)5(8)9/h2H2,1H3
InChIKeyOKHQKUBDVAPMBF-UHFFFAOYSA-N
XLogP1.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.91
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-1-methyl-2H-pyrrol-5-one?
The IUPAC name of 3,4-dibromo-1-methyl-2H-pyrrol-5-one (CID 66815296) is 3,4-dibromo-1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 3,4-dibromo-1-methyl-2H-pyrrol-5-one?
The canonical SMILES for 3,4-dibromo-1-methyl-2H-pyrrol-5-one is CN1CC(Br)=C(Br)C1=O.
What is the InChIKey of 3,4-dibromo-1-methyl-2H-pyrrol-5-one?
The InChIKey is OKHQKUBDVAPMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Br2NO/c1-8-2-3(6)4(7)5(8)9/h2H2,1H3.
What are the key properties of 3,4-dibromo-1-methyl-2H-pyrrol-5-one?
3,4-dibromo-1-methyl-2H-pyrrol-5-one has a molecular weight of 254.91 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 66815296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).