4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one

C12H13ClINO — CID 168507760

IUPAC4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(I)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C12H13ClINO/c1-8-2-3-10(14)11(4-8)15-7-9(6-13)5-12(15)16/h2-4,9H,5-7H2,1H3
InChIKeyANUJWRQMCLKWFU-UHFFFAOYSA-N
MW349.60 g/mol
LogP3.19
Rot. Bonds2

About 4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one (PubChem CID 168507760) has the molecular formula C12H13ClINO and a molecular weight of 349.60 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
PubChem CID168507760
Molecular FormulaC12H13ClINO
Molecular Weight349.60 g/mol
Exact Mass348.97
IUPAC Name4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
SMILESCc1ccc(I)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C12H13ClINO/c1-8-2-3-10(14)11(4-8)15-7-9(6-13)5-12(15)16/h2-4,9H,5-7H2,1H3
InChIKeyANUJWRQMCLKWFU-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.60
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673308
1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508723
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzonitrile
CID 168507806
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
4-(chloromethyl)-1-(2-chloro-6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168507873
1-(2-amino-4-chloro-5-methylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507706
4-(chloromethyl)-1-(2-chloro-4-methylpyrimidin-5-yl)pyrrolidin-2-one
CID 168507867
1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507917
1-(5-fluoro-2-iodophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671432
4-(chloromethyl)-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168507831

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one (CID 168507760) is 4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one is Cc1ccc(I)c(N2CC(CCl)CC2=O)c1.
What is the InChIKey of 4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one?
The InChIKey is ANUJWRQMCLKWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClINO/c1-8-2-3-10(14)11(4-8)15-7-9(6-13)5-12(15)16/h2-4,9H,5-7H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one has a molecular weight of 349.60 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168507760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).