4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one

C13H16ClNO2 — CID 168507729

IUPAC4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CCl)CC2=O)cc1C
InChIInChI=1S/C13H16ClNO2/c1-9-5-11(3-4-12(9)17-2)15-8-10(7-14)6-13(15)16/h3-5,10H,6-8H2,1-2H3
InChIKeyWPIQIVKEIUQCSV-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.60
Rot. Bonds3

About 4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one (PubChem CID 168507729) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
PubChem CID168507729
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CCl)CC2=O)cc1C
InChIInChI=1S/C13H16ClNO2/c1-9-5-11(3-4-12(9)17-2)15-8-10(7-14)6-13(15)16/h3-5,10H,6-8H2,1-2H3
InChIKeyWPIQIVKEIUQCSV-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.60
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-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722
N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-methylphenyl]acetamide
CID 168507030
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
CID 168507511
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 168507441
1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507585
4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
CID 168504141
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168507565

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one (CID 168507729) is 4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one is COc1ccc(N2CC(CCl)CC2=O)cc1C.
What is the InChIKey of 4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one?
The InChIKey is WPIQIVKEIUQCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-5-11(3-4-12(9)17-2)15-8-10(7-14)6-13(15)16/h3-5,10H,6-8H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one has a molecular weight of 253.73 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168507729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).