5,6-difluoroindol-1-ium-2-one

C8H4F2NO+ — CID 86307950

IUPAC5,6-difluoroindol-1-ium-2-one
SMILESO=C1C=c2cc(F)c(F)cc2=[NH+]1
InChIInChI=1S/C8H3F2NO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h1-3H/p+1
InChIKeyFGJQLYIBMBSJQF-UHFFFAOYSA-O
MW168.12 g/mol
LogP-2.01
Rot. Bonds

About 5,6-difluoroindol-1-ium-2-one

5,6-difluoroindol-1-ium-2-one (PubChem CID 86307950) has the molecular formula C8H4F2NO+ and a molecular weight of 168.12 g/mol. Its IUPAC name is 5,6-difluoroindol-1-ium-2-one.

Molecular Properties

Compound Name5,6-difluoroindol-1-ium-2-one
PubChem CID86307950
Molecular FormulaC8H4F2NO+
Molecular Weight168.12 g/mol
Exact Mass168.03
IUPAC Name5,6-difluoroindol-1-ium-2-one
SMILESO=C1C=c2cc(F)c(F)cc2=[NH+]1
InChIInChI=1S/C8H3F2NO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h1-3H/p+1
InChIKeyFGJQLYIBMBSJQF-UHFFFAOYSA-O
XLogP-2.01
TPSA31.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 5-2.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoroindol-1-ium-2-one?
The IUPAC name of 5,6-difluoroindol-1-ium-2-one (CID 86307950) is 5,6-difluoroindol-1-ium-2-one.
What is the SMILES notation for 5,6-difluoroindol-1-ium-2-one?
The canonical SMILES for 5,6-difluoroindol-1-ium-2-one is O=C1C=c2cc(F)c(F)cc2=[NH+]1.
What is the InChIKey of 5,6-difluoroindol-1-ium-2-one?
The InChIKey is FGJQLYIBMBSJQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H3F2NO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h1-3H/p+1.
What are the key properties of 5,6-difluoroindol-1-ium-2-one?
5,6-difluoroindol-1-ium-2-one has a molecular weight of 168.12 g/mol, XLogP of -2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoroindol-1-ium-2-one is sourced from PubChem (CID 86307950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).