1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one

C11H10BrClINO — CID 168508723

IUPAC1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cc(Br)ccc1I
InChIInChI=1S/C11H10BrClINO/c12-8-1-2-9(14)10(4-8)15-6-7(5-13)3-11(15)16/h1-2,4,7H,3,5-6H2
InChIKeyBINVVINKMLOIMS-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.65
Rot. Bonds2

About 1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one

1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168508723) has the molecular formula C11H10BrClINO and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168508723
Molecular FormulaC11H10BrClINO
Molecular Weight414.47 g/mol
Exact Mass412.87
IUPAC Name1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cc(Br)ccc1I
InChIInChI=1S/C11H10BrClINO/c12-8-1-2-9(14)10(4-8)15-6-7(5-13)3-11(15)16/h1-2,4,7H,3,5-6H2
InChIKeyBINVVINKMLOIMS-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.65
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

4-(chloromethyl)-1-(2-iodo-5-methylphenyl)pyrrolidin-2-one
CID 168507760
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
1-(5-bromo-2-iodophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718643
1-(2-amino-5-bromophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505649
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
4-(bromomethyl)-1-(4-iodo-3-pyridinyl)pyrrolidin-2-one
CID 168505801
1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508533
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
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
[1-(2-iodo-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673308

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168508723) is 1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1cc(Br)ccc1I.
What is the InChIKey of 1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is BINVVINKMLOIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClINO/c12-8-1-2-9(14)10(4-8)15-6-7(5-13)3-11(15)16/h1-2,4,7H,3,5-6H2.
What are the key properties of 1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 414.47 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-iodophenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168508723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).