1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one

C13H13Cl2NO2 — CID 168507046

IUPAC1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCC(=O)c1cc(Cl)ccc1N1CC(CCl)CC1=O
InChIInChI=1S/C13H13Cl2NO2/c1-8(17)11-5-10(15)2-3-12(11)16-7-9(6-14)4-13(16)18/h2-3,5,9H,4,6-7H2,1H3
InChIKeyBKAVDQJMUHBODJ-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.13
Rot. Bonds3

About 1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one

1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168507046) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168507046
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCC(=O)c1cc(Cl)ccc1N1CC(CCl)CC1=O
InChIInChI=1S/C13H13Cl2NO2/c1-8(17)11-5-10(15)2-3-12(11)16-7-9(6-14)4-13(16)18/h2-3,5,9H,4,6-7H2,1H3
InChIKeyBKAVDQJMUHBODJ-UHFFFAOYSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.13
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 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507050
N-[4-chloro-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]acetamide
CID 168507032
1-(4-acetyl-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507052
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680717
4-(chloromethyl)-1-(2-chloro-6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168507873
1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508533
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168507046) is 1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one is CC(=O)c1cc(Cl)ccc1N1CC(CCl)CC1=O.
What is the InChIKey of 1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is BKAVDQJMUHBODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-8(17)11-5-10(15)2-3-12(11)16-7-9(6-14)4-13(16)18/h2-3,5,9H,4,6-7H2,1H3.
What are the key properties of 1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 286.16 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168507046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).