1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one

C14H16BrNO2 — CID 104511984

IUPAC1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H16BrNO2/c1-9(2)11-7-13(17)16(8-11)14(18)10-3-5-12(15)6-4-10/h3-6,9,11H,7-8H2,1-2H3
InChIKeySDUWCWWPALCTCV-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.09
Rot. Bonds2

About 1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one

1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104511984) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID104511984
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H16BrNO2/c1-9(2)11-7-13(17)16(8-11)14(18)10-3-5-12(15)6-4-10/h3-6,9,11H,7-8H2,1-2H3
InChIKeySDUWCWWPALCTCV-UHFFFAOYSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.09
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-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511965
1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 114020128
1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511732
1-(4-bromo-1-propylpyrrole-2-carbonyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511967
1-(2-chloro-6-propylpyridine-4-carbonyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511716
4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545044
4-amino-1-(4-fluorobenzoyl)pyrrolidin-2-one
CID 112534687
4-amino-1-benzoylpyrrolidin-2-one
CID 112534683
1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
CID 104512374
1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one
CID 104511996
(4S)-1-methyl-4-propan-2-ylpyrrolidin-2-one
CID 129101287
3-benzoyl-3-azabicyclo[4.1.0]heptan-4-one
CID 23466259

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one (CID 104511984) is 1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(C(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is SDUWCWWPALCTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-9(2)11-7-13(17)16(8-11)14(18)10-3-5-12(15)6-4-10/h3-6,9,11H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 310.19 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104511984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).