1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one

C13H13BrClNO2 — CID 168507050

IUPAC1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCC(=O)c1ccc(Br)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C13H13BrClNO2/c1-8(17)10-2-3-11(14)12(5-10)16-7-9(6-15)4-13(16)18/h2-3,5,9H,4,6-7H2,1H3
InChIKeyRAZIDCFGCISFIJ-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.24
Rot. Bonds3

About 1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one

1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168507050) has the molecular formula C13H13BrClNO2 and a molecular weight of 330.61 g/mol. Its IUPAC name is 1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168507050
Molecular FormulaC13H13BrClNO2
Molecular Weight330.61 g/mol
Exact Mass328.98
IUPAC Name1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCC(=O)c1ccc(Br)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C13H13BrClNO2/c1-8(17)10-2-3-11(14)12(5-10)16-7-9(6-15)4-13(16)18/h2-3,5,9H,4,6-7H2,1H3
InChIKeyRAZIDCFGCISFIJ-UHFFFAOYSA-N
XLogP3.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.24
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

methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507344
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
1-(5-acetyl-2-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662051
4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507046
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
N-[4-chloro-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]acetamide
CID 168507032
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168507050) is 1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one is CC(=O)c1ccc(Br)c(N2CC(CCl)CC2=O)c1.
What is the InChIKey of 1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is RAZIDCFGCISFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO2/c1-8(17)10-2-3-11(14)12(5-10)16-7-9(6-15)4-13(16)18/h2-3,5,9H,4,6-7H2,1H3.
What are the key properties of 1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 330.61 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168507050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).