1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one

C12H13BrINO — CID 166828604

IUPAC1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(CBr)cc1I
InChIInChI=1S/C12H13BrINO/c13-7-9-3-4-10(11(14)6-9)8-15-5-1-2-12(15)16/h3-4,6H,1-2,5,7-8H2
InChIKeyDHKNPQYPBRRKMR-UHFFFAOYSA-N
MW394.05 g/mol
LogP3.31
Rot. Bonds3

About 1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one

1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one (PubChem CID 166828604) has the molecular formula C12H13BrINO and a molecular weight of 394.05 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one
PubChem CID166828604
Molecular FormulaC12H13BrINO
Molecular Weight394.05 g/mol
Exact Mass392.92
IUPAC Name1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(CBr)cc1I
InChIInChI=1S/C12H13BrINO/c13-7-9-3-4-10(11(14)6-9)8-15-5-1-2-12(15)16/h3-4,6H,1-2,5,7-8H2
InChIKeyDHKNPQYPBRRKMR-UHFFFAOYSA-N
XLogP3.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.05
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one (CID 166828604) is 1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ccc(CBr)cc1I.
What is the InChIKey of 1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one?
The InChIKey is DHKNPQYPBRRKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrINO/c13-7-9-3-4-10(11(14)6-9)8-15-5-1-2-12(15)16/h3-4,6H,1-2,5,7-8H2.
What are the key properties of 1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one?
1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one has a molecular weight of 394.05 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)-2-iodophenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166828604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).