1-bromo-3-methylpyrrolidine-2,5-dione

C5H6BrNO2 — CID 13410045

IUPAC1-bromo-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(Br)C1=O
InChIInChI=1S/C5H6BrNO2/c1-3-2-4(8)7(6)5(3)9/h3H,2H2,1H3
InChIKeyMDKRYTPPVIGRBC-UHFFFAOYSA-N
MW192.01 g/mol
LogP0.69
Rot. Bonds

About 1-bromo-3-methylpyrrolidine-2,5-dione

1-bromo-3-methylpyrrolidine-2,5-dione (PubChem CID 13410045) has the molecular formula C5H6BrNO2 and a molecular weight of 192.01 g/mol. Its IUPAC name is 1-bromo-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-bromo-3-methylpyrrolidine-2,5-dione
PubChem CID13410045
Molecular FormulaC5H6BrNO2
Molecular Weight192.01 g/mol
Exact Mass190.96
IUPAC Name1-bromo-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(Br)C1=O
InChIInChI=1S/C5H6BrNO2/c1-3-2-4(8)7(6)5(3)9/h3H,2H2,1H3
InChIKeyMDKRYTPPVIGRBC-UHFFFAOYSA-N
XLogP0.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.01
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-bromo-3-methylpyrrolidine-2,5-dione (CID 13410045) is 1-bromo-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-bromo-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-bromo-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(Br)C1=O.
What is the InChIKey of 1-bromo-3-methylpyrrolidine-2,5-dione?
The InChIKey is MDKRYTPPVIGRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrNO2/c1-3-2-4(8)7(6)5(3)9/h3H,2H2,1H3.
What are the key properties of 1-bromo-3-methylpyrrolidine-2,5-dione?
1-bromo-3-methylpyrrolidine-2,5-dione has a molecular weight of 192.01 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 13410045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).