5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one

C11H11BrCl2N2O — CID 107788861

IUPAC5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2ccc(Br)c(Cl)c2Cl)N1
InChIInChI=1S/C11H11BrCl2N2O/c12-7-2-3-8(11(14)10(7)13)15-5-6-1-4-9(17)16-6/h2-3,6,15H,1,4-5H2,(H,16,17)
InChIKeyLDRPTPDDVVKNLU-UHFFFAOYSA-N
MW338.03 g/mol
LogP3.45
Rot. Bonds3

About 5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one

5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one (PubChem CID 107788861) has the molecular formula C11H11BrCl2N2O and a molecular weight of 338.03 g/mol. Its IUPAC name is 5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one
PubChem CID107788861
Molecular FormulaC11H11BrCl2N2O
Molecular Weight338.03 g/mol
Exact Mass335.94
IUPAC Name5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2ccc(Br)c(Cl)c2Cl)N1
InChIInChI=1S/C11H11BrCl2N2O/c12-7-2-3-8(11(14)10(7)13)15-5-6-1-4-9(17)16-6/h2-3,6,15H,1,4-5H2,(H,16,17)
InChIKeyLDRPTPDDVVKNLU-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.03
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one (CID 107788861) is 5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one is O=C1CCC(CNc2ccc(Br)c(Cl)c2Cl)N1.
What is the InChIKey of 5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one?
The InChIKey is LDRPTPDDVVKNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2N2O/c12-7-2-3-8(11(14)10(7)13)15-5-6-1-4-9(17)16-6/h2-3,6,15H,1,4-5H2,(H,16,17).
What are the key properties of 5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one?
5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one has a molecular weight of 338.03 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,3-dichloroanilino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 107788861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).