3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one

C11H11Br2NO — CID 107639727

IUPAC3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one
SMILESCc1c(Br)cccc1N1CCC(Br)C1=O
InChIInChI=1S/C11H11Br2NO/c1-7-8(12)3-2-4-10(7)14-6-5-9(13)11(14)15/h2-4,9H,5-6H2,1H3
InChIKeyPVRRLXMAUCMOFK-UHFFFAOYSA-N
MW333.02 g/mol
LogP3.26
Rot. Bonds1

About 3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one

3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one (PubChem CID 107639727) has the molecular formula C11H11Br2NO and a molecular weight of 333.02 g/mol. Its IUPAC name is 3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one
PubChem CID107639727
Molecular FormulaC11H11Br2NO
Molecular Weight333.02 g/mol
Exact Mass330.92
IUPAC Name3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one
SMILESCc1c(Br)cccc1N1CCC(Br)C1=O
InChIInChI=1S/C11H11Br2NO/c1-7-8(12)3-2-4-10(7)14-6-5-9(13)11(14)15/h2-4,9H,5-6H2,1H3
InChIKeyPVRRLXMAUCMOFK-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.02
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one (CID 107639727) is 3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one is Cc1c(Br)cccc1N1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one?
The InChIKey is PVRRLXMAUCMOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO/c1-7-8(12)3-2-4-10(7)14-6-5-9(13)11(14)15/h2-4,9H,5-6H2,1H3.
What are the key properties of 3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one?
3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one has a molecular weight of 333.02 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-bromo-2-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 107639727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).