1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one

C11H11BrClNO — CID 168688070

IUPAC1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
SMILESCc1ccc(N2CC(Cl)CC2=O)c(Br)c1
InChIInChI=1S/C11H11BrClNO/c1-7-2-3-10(9(12)4-7)14-6-8(13)5-11(14)15/h2-4,8H,5-6H2,1H3
InChIKeyDUDQERZBXXVZRJ-UHFFFAOYSA-N
MW288.57 g/mol
LogP3.10
Rot. Bonds1

About 1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one

1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one (PubChem CID 168688070) has the molecular formula C11H11BrClNO and a molecular weight of 288.57 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
PubChem CID168688070
Molecular FormulaC11H11BrClNO
Molecular Weight288.57 g/mol
Exact Mass286.97
IUPAC Name1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
SMILESCc1ccc(N2CC(Cl)CC2=O)c(Br)c1
InChIInChI=1S/C11H11BrClNO/c1-7-2-3-10(9(12)4-7)14-6-8(13)5-11(14)15/h2-4,8H,5-6H2,1H3
InChIKeyDUDQERZBXXVZRJ-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 53.10
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

4-chloro-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 168688073
1-(2-amino-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688085
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711701
2-(4-chloro-2-oxopyrrolidin-1-yl)-4-methylbenzonitrile
CID 168688079
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one
CID 168689366
1-(4-bromo-2-hydroxyphenyl)-4-chloropyrrolidin-2-one
CID 168689299
1-(2-bromo-5-methyl-3-pyridinyl)-4-chloropyrrolidin-2-one
CID 168688119
4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one
CID 168687962
1-(2-bromo-4-methylphenyl)-N-methyl-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 113190339
1-(2-bromo-4-methylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113190318
1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688031

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one (CID 168688070) is 1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one is Cc1ccc(N2CC(Cl)CC2=O)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one?
The InChIKey is DUDQERZBXXVZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO/c1-7-2-3-10(9(12)4-7)14-6-8(13)5-11(14)15/h2-4,8H,5-6H2,1H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one?
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one has a molecular weight of 288.57 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168688070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).