4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one

C12H12Br2ClNO — CID 168687962

IUPAC4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(Cl)CC2=O)c(Br)c(C)c1Br
InChIInChI=1S/C12H12Br2ClNO/c1-6-3-9(12(14)7(2)11(6)13)16-5-8(15)4-10(16)17/h3,8H,4-5H2,1-2H3
InChIKeyTZIYUIMBRVOAHY-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.17
Rot. Bonds1

About 4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one

4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one (PubChem CID 168687962) has the molecular formula C12H12Br2ClNO and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one
PubChem CID168687962
Molecular FormulaC12H12Br2ClNO
Molecular Weight381.50 g/mol
Exact Mass378.90
IUPAC Name4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one
SMILESCc1cc(N2CC(Cl)CC2=O)c(Br)c(C)c1Br
InChIInChI=1S/C12H12Br2ClNO/c1-6-3-9(12(14)7(2)11(6)13)16-5-8(15)4-10(16)17/h3,8H,4-5H2,1-2H3
InChIKeyTZIYUIMBRVOAHY-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688031
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
4-chloro-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 168688073
4-chloro-1-(2-chloro-4-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168687983
1-(2-amino-3,5-dimethylphenyl)-4-chloropyrrolidin-2-one
CID 168688113
1-(2-bromo-5-methyl-3-pyridinyl)-4-chloropyrrolidin-2-one
CID 168688119
1-(3-bromo-4-methyl-2-pyridinyl)-4-chloropyrrolidin-2-one
CID 168688351
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
1-(4-bromo-2-hydroxyphenyl)-4-chloropyrrolidin-2-one
CID 168689299
1-(2-amino-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688085
4-chloro-1-(4-hydroxy-2,6-dimethylphenyl)pyrrolidin-2-one
CID 168688290
4-chloro-1-(2-iodo-3-methylphenyl)pyrrolidin-2-one
CID 168688338

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one (CID 168687962) is 4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one is Cc1cc(N2CC(Cl)CC2=O)c(Br)c(C)c1Br.
What is the InChIKey of 4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one?
The InChIKey is TZIYUIMBRVOAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2ClNO/c1-6-3-9(12(14)7(2)11(6)13)16-5-8(15)4-10(16)17/h3,8H,4-5H2,1-2H3.
What are the key properties of 4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one?
4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one has a molecular weight of 381.50 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168687962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).