5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one

C11H12BrClN2O — CID 107529688

IUPAC5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2ccc(Cl)c(Br)c2)N1
InChIInChI=1S/C11H12BrClN2O/c12-9-5-7(1-3-10(9)13)14-6-8-2-4-11(16)15-8/h1,3,5,8,14H,2,4,6H2,(H,15,16)
InChIKeyXYWNUAYDPPSLID-UHFFFAOYSA-N
MW303.59 g/mol
LogP2.79
Rot. Bonds3

About 5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one

5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one (PubChem CID 107529688) has the molecular formula C11H12BrClN2O and a molecular weight of 303.59 g/mol. Its IUPAC name is 5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one
PubChem CID107529688
Molecular FormulaC11H12BrClN2O
Molecular Weight303.59 g/mol
Exact Mass301.98
IUPAC Name5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2ccc(Cl)c(Br)c2)N1
InChIInChI=1S/C11H12BrClN2O/c12-9-5-7(1-3-10(9)13)14-6-8-2-4-11(16)15-8/h1,3,5,8,14H,2,4,6H2,(H,15,16)
InChIKeyXYWNUAYDPPSLID-UHFFFAOYSA-N
XLogP2.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.59
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromophenyl)-5-oxopyrrolidine-2-carboxamide
CID 3124662
N-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 3124661
3-Amino-1-(3-bromophenyl)pyrrolidin-2-one
CID 61552170
(2S)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 7183286
(2S,4R)-N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126622835
(2S,4R)-2-[(3-bromo-2-chlorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126623145
(2S,4R)-N-(3-bromo-2-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126623199
(2S,4R)-N-(3-bromophenyl)-N-chloro-4-fluoropyrrolidine-2-carboxamide
CID 140318870
N-(3-bromophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 140776792
N-(3-bromo-2-chlorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 140776852
N-(4-bromo-3-chlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 2988266
Cyclopropanecarboxamide, N-(3-bromo-4-chlorophenyl)-
CID 534917

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one (CID 107529688) is 5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one is O=C1CCC(CNc2ccc(Cl)c(Br)c2)N1.
What is the InChIKey of 5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one?
The InChIKey is XYWNUAYDPPSLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O/c12-9-5-7(1-3-10(9)13)14-6-8-2-4-11(16)15-8/h1,3,5,8,14H,2,4,6H2,(H,15,16).
What are the key properties of 5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one?
5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one has a molecular weight of 303.59 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-chloroanilino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 107529688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).