ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate

C12H12FN2O3+ — CID 91191973

IUPACethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(=O)[nH]c2ccc(F)cc2[n+]1C
InChIInChI=1S/C12H11FN2O3/c1-3-18-12(17)10-11(16)14-8-5-4-7(13)6-9(8)15(10)2/h4-6H,3H2,1-2H3/p+1
InChIKeyOWARLWBBEKARKU-UHFFFAOYSA-O
MW251.24 g/mol
LogP0.67
Rot. Bonds2

About ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate

ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate (PubChem CID 91191973) has the molecular formula C12H12FN2O3+ and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate
PubChem CID91191973
Molecular FormulaC12H12FN2O3+
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(=O)[nH]c2ccc(F)cc2[n+]1C
InChIInChI=1S/C12H11FN2O3/c1-3-18-12(17)10-11(16)14-8-5-4-7(13)6-9(8)15(10)2/h4-6H,3H2,1-2H3/p+1
InChIKeyOWARLWBBEKARKU-UHFFFAOYSA-O
XLogP0.67
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate?
The IUPAC name of ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate (CID 91191973) is ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate is CCOC(=O)c1c(=O)[nH]c2ccc(F)cc2[n+]1C.
What is the InChIKey of ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate?
The InChIKey is OWARLWBBEKARKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11FN2O3/c1-3-18-12(17)10-11(16)14-8-5-4-7(13)6-9(8)15(10)2/h4-6H,3H2,1-2H3/p+1.
What are the key properties of ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate?
ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 91191973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).