ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate

C13H12FN3O5 — CID 18008883

IUPACethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(F)c([N+](=O)[O-])cc2nc1OCC
InChIInChI=1S/C13H12FN3O5/c1-3-21-12-11(13(18)22-4-2)15-8-5-7(14)10(17(19)20)6-9(8)16-12/h5-6H,3-4H2,1-2H3
InChIKeyJKDMLDODMVQTQL-UHFFFAOYSA-N
MW309.25 g/mol
LogP2.25
Rot. Bonds5

About ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate

ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate (PubChem CID 18008883) has the molecular formula C13H12FN3O5 and a molecular weight of 309.25 g/mol. Its IUPAC name is ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate
PubChem CID18008883
Molecular FormulaC13H12FN3O5
Molecular Weight309.25 g/mol
Exact Mass309.08
IUPAC Nameethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(F)c([N+](=O)[O-])cc2nc1OCC
InChIInChI=1S/C13H12FN3O5/c1-3-21-12-11(13(18)22-4-2)15-8-5-7(14)10(17(19)20)6-9(8)16-12/h5-6H,3-4H2,1-2H3
InChIKeyJKDMLDODMVQTQL-UHFFFAOYSA-N
XLogP2.25
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate
CID 18008915
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
ethyl 3-[2-(3-ethoxycarbonyl-6,7-difluoroquinoxalin-2-yl)ethyl]-6,7-difluoroquinoxaline-2-carboxylate
CID 171981740
ethyl 3-ethoxy-7-[5-[(2-ethoxycarbonylphenyl)carbamoyloxymethyl]-1H-imidazol-2-yl]-6-nitroquinoxaline-2-carboxylate
CID 18369282
ethyl 5-(difluoromethyl)-6-iodo-3-nitropyridine-2-carboxylate
CID 133101673
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855
ethyl 6-(difluoromethyl)-5-methyl-3-nitropyridine-2-carboxylate
CID 133099278
ethyl 5-iodo-3-nitro-6-(trifluoromethoxy)pyridine-2-carboxylate
CID 134663365
ethyl 2-amino-6-(difluoromethyl)-4-nitropyridine-3-carboxylate
CID 134658658
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
ethyl 5-bromo-2-fluoro-4-nitrobenzoate
CID 134633545

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate (CID 18008883) is ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate is CCOC(=O)c1nc2cc(F)c([N+](=O)[O-])cc2nc1OCC.
What is the InChIKey of ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate?
The InChIKey is JKDMLDODMVQTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O5/c1-3-21-12-11(13(18)22-4-2)15-8-5-7(14)10(17(19)20)6-9(8)16-12/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate?
ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate has a molecular weight of 309.25 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-7-fluoro-6-nitroquinoxaline-2-carboxylate is sourced from PubChem (CID 18008883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).