1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one

C12H13Cl2NO2 — CID 168507585

IUPAC1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCOc1cccc(Cl)c1N1CC(CCl)CC1=O
InChIInChI=1S/C12H13Cl2NO2/c1-17-10-4-2-3-9(14)12(10)15-7-8(6-13)5-11(15)16/h2-4,8H,5-7H2,1H3
InChIKeyVXUXXIAXQIIKTJ-UHFFFAOYSA-N
MW274.15 g/mol
LogP2.94
Rot. Bonds3

About 1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one

1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168507585) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168507585
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESCOc1cccc(Cl)c1N1CC(CCl)CC1=O
InChIInChI=1S/C12H13Cl2NO2/c1-17-10-4-2-3-9(14)12(10)15-7-8(6-13)5-11(15)16/h2-4,8H,5-7H2,1H3
InChIKeyVXUXXIAXQIIKTJ-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.94
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

4-(aminomethyl)-1-(2-chloro-6-methoxyphenyl)pyrrolidin-2-one
CID 168659664
4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
CID 168507511
[1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673174
1-(2,6-dichlorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671276
4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
CID 168507729
4-(hydroxymethyl)-1-(2-methoxy-6-nitrophenyl)pyrrolidin-2-one
CID 168662496
methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670076
4-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168508594
4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 168507441
4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168507526
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508593

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168507585) is 1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one is COc1cccc(Cl)c1N1CC(CCl)CC1=O.
What is the InChIKey of 1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is VXUXXIAXQIIKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-17-10-4-2-3-9(14)12(10)15-7-8(6-13)5-11(15)16/h2-4,8H,5-7H2,1H3.
What are the key properties of 1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 274.15 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168507585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).