1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one

C13H16BrClN2O — CID 54973373

IUPAC1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one
SMILESCCCNC1CCN(c2ccc(Br)cc2Cl)C1=O
InChIInChI=1S/C13H16BrClN2O/c1-2-6-16-11-5-7-17(13(11)18)12-4-3-9(14)8-10(12)15/h3-4,8,11,16H,2,5-7H2,1H3
InChIKeyWLPYFYFKVPWRKH-UHFFFAOYSA-N
MW331.64 g/mol
LogP3.21
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one

1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one (PubChem CID 54973373) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one
PubChem CID54973373
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one
SMILESCCCNC1CCN(c2ccc(Br)cc2Cl)C1=O
InChIInChI=1S/C13H16BrClN2O/c1-2-6-16-11-5-7-17(13(11)18)12-4-3-9(14)8-10(12)15/h3-4,8,11,16H,2,5-7H2,1H3
InChIKeyWLPYFYFKVPWRKH-UHFFFAOYSA-N
XLogP3.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one (CID 54973373) is 1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one is CCCNC1CCN(c2ccc(Br)cc2Cl)C1=O.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one?
The InChIKey is WLPYFYFKVPWRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-2-6-16-11-5-7-17(13(11)18)12-4-3-9(14)8-10(12)15/h3-4,8,11,16H,2,5-7H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one?
1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one has a molecular weight of 331.64 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-(propylamino)pyrrolidin-2-one is sourced from PubChem (CID 54973373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).