2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone

C12H13BrCl2N2O — CID 28993380

IUPAC2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone
SMILESO=C(CNc1c(Cl)cc(Br)cc1Cl)N1CCCC1
InChIInChI=1S/C12H13BrCl2N2O/c13-8-5-9(14)12(10(15)6-8)16-7-11(18)17-3-1-2-4-17/h5-6,16H,1-4,7H2
InChIKeyXSZNJMMVLCIUMM-UHFFFAOYSA-N
MW352.06 g/mol
LogP3.79
Rot. Bonds3

About 2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone

2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 28993380) has the molecular formula C12H13BrCl2N2O and a molecular weight of 352.06 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone
PubChem CID28993380
Molecular FormulaC12H13BrCl2N2O
Molecular Weight352.06 g/mol
Exact Mass349.96
IUPAC Name2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone
SMILESO=C(CNc1c(Cl)cc(Br)cc1Cl)N1CCCC1
InChIInChI=1S/C12H13BrCl2N2O/c13-8-5-9(14)12(10(15)6-8)16-7-11(18)17-3-1-2-4-17/h5-6,16H,1-4,7H2
InChIKeyXSZNJMMVLCIUMM-UHFFFAOYSA-N
XLogP3.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.06
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-amino-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone
CID 106890724
2-(4-bromo-2,6-difluoroanilino)-1-piperidin-1-ylethanone
CID 65467650
3-bromo-5-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 113286153
5-bromo-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 112683751
2-(2-bromo-4-chloroanilino)-1-piperidin-1-ylethanone
CID 80979229
2-(2,5-dichloroanilino)-1-piperidin-1-ylethanone
CID 28568208
2-(2,3,4,5,6-pentafluoroanilino)-1-pyrrolidin-1-ylethanone
CID 115279721
4-bromo-2,6-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 114014994
3,5-dibromo-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 103908567
2-(4-bromo-2,6-dichloroanilino)-N-(3-methylbutan-2-yl)acetamide
CID 55195038
1-piperidin-1-yl-2-[(3,5,6-trichloro-2-pyridinyl)amino]ethanone
CID 102751793
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 43806024

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone (CID 28993380) is 2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone is O=C(CNc1c(Cl)cc(Br)cc1Cl)N1CCCC1.
What is the InChIKey of 2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is XSZNJMMVLCIUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2N2O/c13-8-5-9(14)12(10(15)6-8)16-7-11(18)17-3-1-2-4-17/h5-6,16H,1-4,7H2.
What are the key properties of 2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone?
2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 352.06 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-dichloroanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 28993380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).