5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one

C12H14BrClN2O — CID 83230258

IUPAC5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNCc2ccc(Cl)c(Br)c2)N1
InChIInChI=1S/C12H14BrClN2O/c13-10-5-8(1-3-11(10)14)6-15-7-9-2-4-12(17)16-9/h1,3,5,9,15H,2,4,6-7H2,(H,16,17)
InChIKeyZAUKGDKZHHMCMI-UHFFFAOYSA-N
MW317.61 g/mol
LogP2.47
Rot. Bonds4

About 5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one

5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one (PubChem CID 83230258) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is 5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one
PubChem CID83230258
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNCc2ccc(Cl)c(Br)c2)N1
InChIInChI=1S/C12H14BrClN2O/c13-10-5-8(1-3-11(10)14)6-15-7-9-2-4-12(17)16-9/h1,3,5,9,15H,2,4,6-7H2,(H,16,17)
InChIKeyZAUKGDKZHHMCMI-UHFFFAOYSA-N
XLogP2.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one (CID 83230258) is 5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one is O=C1CCC(CNCc2ccc(Cl)c(Br)c2)N1.
What is the InChIKey of 5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one?
The InChIKey is ZAUKGDKZHHMCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c13-10-5-8(1-3-11(10)14)6-15-7-9-2-4-12(17)16-9/h1,3,5,9,15H,2,4,6-7H2,(H,16,17).
What are the key properties of 5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one?
5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one has a molecular weight of 317.61 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-bromo-4-chlorophenyl)methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 83230258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).