1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one

C12H13BrClNO2 — CID 168688031

IUPAC1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one
SMILESCOc1cc(Br)c(C)cc1N1CC(Cl)CC1=O
InChIInChI=1S/C12H13BrClNO2/c1-7-3-10(11(17-2)5-9(7)13)15-6-8(14)4-12(15)16/h3,5,8H,4,6H2,1-2H3
InChIKeyCUKMEAZKRBUPAU-UHFFFAOYSA-N
MW318.60 g/mol
LogP3.11
Rot. Bonds2

About 1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one

1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one (PubChem CID 168688031) has the molecular formula C12H13BrClNO2 and a molecular weight of 318.60 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one
PubChem CID168688031
Molecular FormulaC12H13BrClNO2
Molecular Weight318.60 g/mol
Exact Mass316.98
IUPAC Name1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one
SMILESCOc1cc(Br)c(C)cc1N1CC(Cl)CC1=O
InChIInChI=1S/C12H13BrClNO2/c1-7-3-10(11(17-2)5-9(7)13)15-6-8(14)4-12(15)16/h3,5,8H,4,6H2,1-2H3
InChIKeyCUKMEAZKRBUPAU-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-5-oxopyrrolidine-3-sulfonamide
CID 168717626
4-chloro-1-(2,4-dibromo-3,5-dimethylphenyl)pyrrolidin-2-one
CID 168687962
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705190
1-(5-bromo-3-methoxy-2-pyridinyl)-4-chloropyrrolidin-2-one
CID 168687878
S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705462
1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717353
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-(4-methoxy-2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 82501256

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one (CID 168688031) is 1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one is COc1cc(Br)c(C)cc1N1CC(Cl)CC1=O.
What is the InChIKey of 1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one?
The InChIKey is CUKMEAZKRBUPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO2/c1-7-3-10(11(17-2)5-9(7)13)15-6-8(14)4-12(15)16/h3,5,8H,4,6H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one?
1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one has a molecular weight of 318.60 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxy-5-methylphenyl)-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168688031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).