6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one

C9H8FN2O2+ — CID 21366417

IUPAC6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one
SMILESCC1C(=O)Nc2ccc(F)cc2[N+]1=O
InChIInChI=1S/C9H7FN2O2/c1-5-9(13)11-7-3-2-6(10)4-8(7)12(5)14/h2-5H,1H3/p+1
InChIKeyXGXIIKYMFHIGDI-UHFFFAOYSA-O
MW195.17 g/mol
LogP1.58
Rot. Bonds

About 6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one

6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one (PubChem CID 21366417) has the molecular formula C9H8FN2O2+ and a molecular weight of 195.17 g/mol. Its IUPAC name is 6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one
PubChem CID21366417
Molecular FormulaC9H8FN2O2+
Molecular Weight195.17 g/mol
Exact Mass195.06
IUPAC Name6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one
SMILESCC1C(=O)Nc2ccc(F)cc2[N+]1=O
InChIInChI=1S/C9H7FN2O2/c1-5-9(13)11-7-3-2-6(10)4-8(7)12(5)14/h2-5H,1H3/p+1
InChIKeyXGXIIKYMFHIGDI-UHFFFAOYSA-O
XLogP1.58
TPSA49.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.58
H-Bond Donors ≤ 51
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 6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one?
The IUPAC name of 6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one (CID 21366417) is 6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one.
What is the SMILES notation for 6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one?
The canonical SMILES for 6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one is CC1C(=O)Nc2ccc(F)cc2[N+]1=O.
What is the InChIKey of 6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one?
The InChIKey is XGXIIKYMFHIGDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7FN2O2/c1-5-9(13)11-7-3-2-6(10)4-8(7)12(5)14/h2-5H,1H3/p+1.
What are the key properties of 6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one?
6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one has a molecular weight of 195.17 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-4-oxo-1,3-dihydroquinoxalin-4-ium-2-one is sourced from PubChem (CID 21366417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).