(3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one

C10H10Br2N2O — CID 98456298

IUPAC(3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
SMILESCN1C(=O)[C@@H](Br)C[C@]1(Br)c1cccnc1
InChIInChI=1S/C10H10Br2N2O/c1-14-9(15)8(11)5-10(14,12)7-3-2-4-13-6-7/h2-4,6,8H,5H2,1H3/t8-,10+/m0/s1
InChIKeyDGLVUJAPHMRYOA-WCBMZHEXSA-N
MW334.01 g/mol
LogP2.25
Rot. Bonds1

About (3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one

(3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one (PubChem CID 98456298) has the molecular formula C10H10Br2N2O and a molecular weight of 334.01 g/mol. Its IUPAC name is (3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
PubChem CID98456298
Molecular FormulaC10H10Br2N2O
Molecular Weight334.01 g/mol
Exact Mass331.92
IUPAC Name(3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
SMILESCN1C(=O)[C@@H](Br)C[C@]1(Br)c1cccnc1
InChIInChI=1S/C10H10Br2N2O/c1-14-9(15)8(11)5-10(14,12)7-3-2-4-13-6-7/h2-4,6,8H,5H2,1H3/t8-,10+/m0/s1
InChIKeyDGLVUJAPHMRYOA-WCBMZHEXSA-N
XLogP2.25
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.01
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The IUPAC name of (3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one (CID 98456298) is (3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The canonical SMILES for (3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one is CN1C(=O)[C@@H](Br)C[C@]1(Br)c1cccnc1.
What is the InChIKey of (3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
The InChIKey is DGLVUJAPHMRYOA-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H10Br2N2O/c1-14-9(15)8(11)5-10(14,12)7-3-2-4-13-6-7/h2-4,6,8H,5H2,1H3/t8-,10+/m0/s1.
What are the key properties of (3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one?
(3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one has a molecular weight of 334.01 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dibromo-1-methyl-5-pyridin-3-ylpyrrolidin-2-one is sourced from PubChem (CID 98456298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).