1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one

C13H15BrCl2N2O — CID 107794247

IUPAC1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)NC1CCN(c2ccc(Br)c(Cl)c2Cl)C1=O
InChIInChI=1S/C13H15BrCl2N2O/c1-7(2)17-9-5-6-18(13(9)19)10-4-3-8(14)11(15)12(10)16/h3-4,7,9,17H,5-6H2,1-2H3
InChIKeyIFJYMDMHARFHNH-UHFFFAOYSA-N
MW366.09 g/mol
LogP3.86
Rot. Bonds3

About 1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one

1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one (PubChem CID 107794247) has the molecular formula C13H15BrCl2N2O and a molecular weight of 366.09 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
PubChem CID107794247
Molecular FormulaC13H15BrCl2N2O
Molecular Weight366.09 g/mol
Exact Mass363.97
IUPAC Name1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)NC1CCN(c2ccc(Br)c(Cl)c2Cl)C1=O
InChIInChI=1S/C13H15BrCl2N2O/c1-7(2)17-9-5-6-18(13(9)19)10-4-3-8(14)11(15)12(10)16/h3-4,7,9,17H,5-6H2,1-2H3
InChIKeyIFJYMDMHARFHNH-UHFFFAOYSA-N
XLogP3.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.09
LogP ≤ 53.86
H-Bond Donors ≤ 51
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 1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one (CID 107794247) is 1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one is CC(C)NC1CCN(c2ccc(Br)c(Cl)c2Cl)C1=O.
What is the InChIKey of 1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The InChIKey is IFJYMDMHARFHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrCl2N2O/c1-7(2)17-9-5-6-18(13(9)19)10-4-3-8(14)11(15)12(10)16/h3-4,7,9,17H,5-6H2,1-2H3.
What are the key properties of 1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one has a molecular weight of 366.09 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one is sourced from PubChem (CID 107794247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).