4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one

C11H9BrF2N4O — CID 168657559

IUPAC4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C11H9BrF2N4O/c12-8-2-7(13)3-9(14)11(8)18-5-6(1-10(18)19)4-16-17-15/h2-3,6H,1,4-5H2
InChIKeyZYDSIFKKBKVUHO-UHFFFAOYSA-N
MW331.12 g/mol
LogP3.39
Rot. Bonds3

About 4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one

4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one (PubChem CID 168657559) has the molecular formula C11H9BrF2N4O and a molecular weight of 331.12 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one
PubChem CID168657559
Molecular FormulaC11H9BrF2N4O
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Name4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C11H9BrF2N4O/c12-8-2-7(13)3-9(14)11(8)18-5-6(1-10(18)19)4-16-17-15/h2-3,6H,1,4-5H2
InChIKeyZYDSIFKKBKVUHO-UHFFFAOYSA-N
XLogP3.39
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-1-(4-bromo-3,5-difluorophenyl)pyrrolidin-2-one
CID 168657886
4-(azidomethyl)-1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one
CID 168657674
1-(6-amino-2,3-difluorophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657581
4-(azidomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168657480
4-(azidomethyl)-1-(2-fluoro-6-methylphenyl)pyrrolidin-2-one
CID 168656942
4-(azidomethyl)-1-(5-fluoro-2-methylphenyl)pyrrolidin-2-one
CID 168656752
4-(azidomethyl)-1-(2-bromo-4-iodophenyl)pyrrolidin-2-one
CID 168657954
4-(azidomethyl)-1-(4-fluoro-2-iodophenyl)pyrrolidin-2-one
CID 168657948
1-(2-bromo-4,6-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712325
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 168657860
1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509368

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one (CID 168657559) is 4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2c(F)cc(F)cc2Br)C1.
What is the InChIKey of 4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one?
The InChIKey is ZYDSIFKKBKVUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N4O/c12-8-2-7(13)3-9(14)11(8)18-5-6(1-10(18)19)4-16-17-15/h2-3,6H,1,4-5H2.
What are the key properties of 4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one has a molecular weight of 331.12 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168657559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).