5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one

C11H12ClIN2O — CID 107606432

IUPAC5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2ccc(I)cc2Cl)N1
InChIInChI=1S/C11H12ClIN2O/c12-9-5-7(13)1-3-10(9)14-6-8-2-4-11(16)15-8/h1,3,5,8,14H,2,4,6H2,(H,15,16)
InChIKeyCHHHLITXVFZGSB-UHFFFAOYSA-N
MW350.59 g/mol
LogP2.64
Rot. Bonds3

About 5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one

5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one (PubChem CID 107606432) has the molecular formula C11H12ClIN2O and a molecular weight of 350.59 g/mol. Its IUPAC name is 5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one
PubChem CID107606432
Molecular FormulaC11H12ClIN2O
Molecular Weight350.59 g/mol
Exact Mass349.97
IUPAC Name5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2ccc(I)cc2Cl)N1
InChIInChI=1S/C11H12ClIN2O/c12-9-5-7(13)1-3-10(9)14-6-8-2-4-11(16)15-8/h1,3,5,8,14H,2,4,6H2,(H,15,16)
InChIKeyCHHHLITXVFZGSB-UHFFFAOYSA-N
XLogP2.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.59
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one (CID 107606432) is 5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one is O=C1CCC(CNc2ccc(I)cc2Cl)N1.
What is the InChIKey of 5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one?
The InChIKey is CHHHLITXVFZGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIN2O/c12-9-5-7(13)1-3-10(9)14-6-8-2-4-11(16)15-8/h1,3,5,8,14H,2,4,6H2,(H,15,16).
What are the key properties of 5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one?
5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one has a molecular weight of 350.59 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-iodoanilino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 107606432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).