1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one

C15H18BrNO2 — CID 104511965

IUPAC1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCc1cc(C(=O)N2CC(C(C)C)CC2=O)ccc1Br
InChIInChI=1S/C15H18BrNO2/c1-9(2)12-7-14(18)17(8-12)15(19)11-4-5-13(16)10(3)6-11/h4-6,9,12H,7-8H2,1-3H3
InChIKeyXTFNOQGHCIKLHA-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.40
Rot. Bonds2

About 1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one

1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104511965) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID104511965
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCc1cc(C(=O)N2CC(C(C)C)CC2=O)ccc1Br
InChIInChI=1S/C15H18BrNO2/c1-9(2)12-7-14(18)17(8-12)15(19)11-4-5-13(16)10(3)6-11/h4-6,9,12H,7-8H2,1-3H3
InChIKeyXTFNOQGHCIKLHA-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 114020128
1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511984
1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one
CID 104511996
1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511732
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 112705964
1-(4-bromo-1-propylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511967
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512179
(4-bromo-3-methylphenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 66817211
1-(2-chloro-6-propylpyridine-4-carbonyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511716
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one (CID 104511965) is 1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one is Cc1cc(C(=O)N2CC(C(C)C)CC2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is XTFNOQGHCIKLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-9(2)12-7-14(18)17(8-12)15(19)11-4-5-13(16)10(3)6-11/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of 1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one?
1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 324.22 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104511965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).