3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one

C14H18BrNO — CID 63789094

IUPAC3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one
SMILESCCc1cccc(CC)c1N1CCC(Br)C1=O
InChIInChI=1S/C14H18BrNO/c1-3-10-6-5-7-11(4-2)13(10)16-9-8-12(15)14(16)17/h5-7,12H,3-4,8-9H2,1-2H3
InChIKeyPCFWLXUXXITIGS-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.31
Rot. Bonds3

About 3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one

3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one (PubChem CID 63789094) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one
PubChem CID63789094
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one
SMILESCCc1cccc(CC)c1N1CCC(Br)C1=O
InChIInChI=1S/C14H18BrNO/c1-3-10-6-5-7-11(4-2)13(10)16-9-8-12(15)14(16)17/h5-7,12H,3-4,8-9H2,1-2H3
InChIKeyPCFWLXUXXITIGS-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.31
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-(2,6-diethylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one (CID 63789094) is 3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one is CCc1cccc(CC)c1N1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one?
The InChIKey is PCFWLXUXXITIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-3-10-6-5-7-11(4-2)13(10)16-9-8-12(15)14(16)17/h5-7,12H,3-4,8-9H2,1-2H3.
What are the key properties of 3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one?
3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one has a molecular weight of 296.21 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 63789094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).