3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one

C11H7Br2F2NO2 — CID 175443443

IUPAC3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one
SMILESO=C1N(c2cccc(OC(F)F)c2)C=CC1(Br)Br
InChIInChI=1S/C11H7Br2F2NO2/c12-11(13)4-5-16(9(11)17)7-2-1-3-8(6-7)18-10(14)15/h1-6,10H
InChIKeyJDUKQPYUUTUIFZ-UHFFFAOYSA-N
MW382.99 g/mol
LogP3.63
Rot. Bonds3

About 3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one

3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one (PubChem CID 175443443) has the molecular formula C11H7Br2F2NO2 and a molecular weight of 382.99 g/mol. Its IUPAC name is 3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one.

Molecular Properties

Compound Name3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one
PubChem CID175443443
Molecular FormulaC11H7Br2F2NO2
Molecular Weight382.99 g/mol
Exact Mass380.88
IUPAC Name3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one
SMILESO=C1N(c2cccc(OC(F)F)c2)C=CC1(Br)Br
InChIInChI=1S/C11H7Br2F2NO2/c12-11(13)4-5-16(9(11)17)7-2-1-3-8(6-7)18-10(14)15/h1-6,10H
InChIKeyJDUKQPYUUTUIFZ-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.99
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one?
The IUPAC name of 3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one (CID 175443443) is 3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one.
What is the SMILES notation for 3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one?
The canonical SMILES for 3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one is O=C1N(c2cccc(OC(F)F)c2)C=CC1(Br)Br.
What is the InChIKey of 3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one?
The InChIKey is JDUKQPYUUTUIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2F2NO2/c12-11(13)4-5-16(9(11)17)7-2-1-3-8(6-7)18-10(14)15/h1-6,10H.
What are the key properties of 3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one?
3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one has a molecular weight of 382.99 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-1-[3-(difluoromethoxy)phenyl]pyrrol-2-one is sourced from PubChem (CID 175443443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).