5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium

C9H9FN2O2 — CID 155548990

IUPAC5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium
SMILESCC1(C)[N+]([O-])=c2ccc(F)cc2=[N+]1[O-]
InChIInChI=1S/C9H9FN2O2/c1-9(2)11(13)7-4-3-6(10)5-8(7)12(9)14/h3-5H,1-2H3
InChIKeyJJBYHQBGGAABCR-UHFFFAOYSA-N
MW196.18 g/mol
LogP-0.45
Rot. Bonds

About 5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium

5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium (PubChem CID 155548990) has the molecular formula C9H9FN2O2 and a molecular weight of 196.18 g/mol. Its IUPAC name is 5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium.

Molecular Properties

Compound Name5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium
PubChem CID155548990
Molecular FormulaC9H9FN2O2
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium
SMILESCC1(C)[N+]([O-])=c2ccc(F)cc2=[N+]1[O-]
InChIInChI=1S/C9H9FN2O2/c1-9(2)11(13)7-4-3-6(10)5-8(7)12(9)14/h3-5H,1-2H3
InChIKeyJJBYHQBGGAABCR-UHFFFAOYSA-N
XLogP-0.45
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium?
The IUPAC name of 5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium (CID 155548990) is 5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium.
What is the SMILES notation for 5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium?
The canonical SMILES for 5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium is CC1(C)[N+]([O-])=c2ccc(F)cc2=[N+]1[O-].
What is the InChIKey of 5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium?
The InChIKey is JJBYHQBGGAABCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O2/c1-9(2)11(13)7-4-3-6(10)5-8(7)12(9)14/h3-5H,1-2H3.
What are the key properties of 5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium?
5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium has a molecular weight of 196.18 g/mol, XLogP of -0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,2-dimethyl-1,3-dioxidobenzimidazole-1,3-diium is sourced from PubChem (CID 155548990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).