2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one

C13H16Br2N2O — CID 54955580

IUPAC2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Nc1cc(Br)ccc1Br)C(=O)N1CCCC1
InChIInChI=1S/C13H16Br2N2O/c1-9(13(18)17-6-2-3-7-17)16-12-8-10(14)4-5-11(12)15/h4-5,8-9,16H,2-3,6-7H2,1H3
InChIKeyXJCPWZISQDJVPQ-UHFFFAOYSA-N
MW376.09 g/mol
LogP3.63
Rot. Bonds3

About 2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one

2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 54955580) has the molecular formula C13H16Br2N2O and a molecular weight of 376.09 g/mol. Its IUPAC name is 2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID54955580
Molecular FormulaC13H16Br2N2O
Molecular Weight376.09 g/mol
Exact Mass373.96
IUPAC Name2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Nc1cc(Br)ccc1Br)C(=O)N1CCCC1
InChIInChI=1S/C13H16Br2N2O/c1-9(13(18)17-6-2-3-7-17)16-12-8-10(14)4-5-11(12)15/h4-5,8-9,16H,2-3,6-7H2,1H3
InChIKeyXJCPWZISQDJVPQ-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43806052
2-(2-amino-5-bromoanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 113408314
1-(azepan-1-yl)-2-(5-bromo-2-fluoroanilino)propan-1-one
CID 43555646
2-[5-bromo-2-(trifluoromethyl)anilino]-1-pyrrolidin-1-ylpropan-1-one
CID 107286522
2,5-dibromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 114372812
2-(4-bromo-3-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43083553
2-(2-bromo-4-fluoroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43119481
2-(2-bromo-5-chloro-4-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 104723342
2-[(5-bromo-6-methyl-2-pyridinyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 114046627
4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
2-(2,5-dibromoanilino)-N-prop-2-ynylpropanamide
CID 54955276
5-bromo-2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 65307144

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one (CID 54955580) is 2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one is CC(Nc1cc(Br)ccc1Br)C(=O)N1CCCC1.
What is the InChIKey of 2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is XJCPWZISQDJVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O/c1-9(13(18)17-6-2-3-7-17)16-12-8-10(14)4-5-11(12)15/h4-5,8-9,16H,2-3,6-7H2,1H3.
What are the key properties of 2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one?
2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 376.09 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromoanilino)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 54955580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).