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

C11H12BrNO — CID 53213609

IUPAC3-bromo-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CCC(Br)C2=O)c1
InChIInChI=1S/C11H12BrNO/c1-8-3-2-4-9(7-8)13-6-5-10(12)11(13)14/h2-4,7,10H,5-6H2,1H3
InChIKeyZDGWUMCZYDAGHV-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.50
Rot. Bonds1

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

3-bromo-1-(3-methylphenyl)pyrrolidin-2-one (PubChem CID 53213609) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-bromo-1-(3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(3-methylphenyl)pyrrolidin-2-one
PubChem CID53213609
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name3-bromo-1-(3-methylphenyl)pyrrolidin-2-one
SMILESCc1cccc(N2CCC(Br)C2=O)c1
InChIInChI=1S/C11H12BrNO/c1-8-3-2-4-9(7-8)13-6-5-10(12)11(13)14/h2-4,7,10H,5-6H2,1H3
InChIKeyZDGWUMCZYDAGHV-UHFFFAOYSA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.50
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-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(3-methylphenyl)pyrrolidin-2-one (CID 53213609) is 3-bromo-1-(3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(3-methylphenyl)pyrrolidin-2-one is Cc1cccc(N2CCC(Br)C2=O)c1.
What is the InChIKey of 3-bromo-1-(3-methylphenyl)pyrrolidin-2-one?
The InChIKey is ZDGWUMCZYDAGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-8-3-2-4-9(7-8)13-6-5-10(12)11(13)14/h2-4,7,10H,5-6H2,1H3.
What are the key properties of 3-bromo-1-(3-methylphenyl)pyrrolidin-2-one?
3-bromo-1-(3-methylphenyl)pyrrolidin-2-one has a molecular weight of 254.13 g/mol, XLogP of 2.50, 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-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 53213609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).