N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide

C13H16Br2N2O — CID 981096

IUPACN-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide
SMILESCc1cc(Br)c(NC(=O)CN2CCCC2)c(Br)c1
InChIInChI=1S/C13H16Br2N2O/c1-9-6-10(14)13(11(15)7-9)16-12(18)8-17-4-2-3-5-17/h6-7H,2-5,8H2,1H3,(H,16,18)
InChIKeyQNYJWZOARQENEW-UHFFFAOYSA-N
MW376.09 g/mol
LogP3.55
Rot. Bonds3

About N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide

N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide (PubChem CID 981096) has the molecular formula C13H16Br2N2O and a molecular weight of 376.09 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide
PubChem CID981096
Molecular FormulaC13H16Br2N2O
Molecular Weight376.09 g/mol
Exact Mass373.96
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide
SMILESCc1cc(Br)c(NC(=O)CN2CCCC2)c(Br)c1
InChIInChI=1S/C13H16Br2N2O/c1-9-6-10(14)13(11(15)7-9)16-12(18)8-17-4-2-3-5-17/h6-7H,2-5,8H2,1H3,(H,16,18)
InChIKeyQNYJWZOARQENEW-UHFFFAOYSA-N
XLogP3.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide (CID 981096) is N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide is Cc1cc(Br)c(NC(=O)CN2CCCC2)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide?
The InChIKey is QNYJWZOARQENEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O/c1-9-6-10(14)13(11(15)7-9)16-12(18)8-17-4-2-3-5-17/h6-7H,2-5,8H2,1H3,(H,16,18).
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide?
N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide has a molecular weight of 376.09 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 981096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).