ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate

C12H10FN3O6 — CID 15484802

IUPACethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(F)cc21
InChIInChI=1S/C12H10FN3O6/c1-2-22-10(17)5-15-9-3-6(13)8(16(20)21)4-7(9)14-11(18)12(15)19/h3-4H,2,5H2,1H3,(H,14,18)
InChIKeyAHAHLYMAMIRLMQ-UHFFFAOYSA-N
MW311.23 g/mol
LogP0.30
Rot. Bonds4

About ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate

ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate (PubChem CID 15484802) has the molecular formula C12H10FN3O6 and a molecular weight of 311.23 g/mol. Its IUPAC name is ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate
PubChem CID15484802
Molecular FormulaC12H10FN3O6
Molecular Weight311.23 g/mol
Exact Mass311.06
IUPAC Nameethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate
SMILESCCOC(=O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(F)cc21
InChIInChI=1S/C12H10FN3O6/c1-2-22-10(17)5-15-9-3-6(13)8(16(20)21)4-7(9)14-11(18)12(15)19/h3-4H,2,5H2,1H3,(H,14,18)
InChIKeyAHAHLYMAMIRLMQ-UHFFFAOYSA-N
XLogP0.30
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate?
The IUPAC name of ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate (CID 15484802) is ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate?
The canonical SMILES for ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate is CCOC(=O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(F)cc21.
What is the InChIKey of ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate?
The InChIKey is AHAHLYMAMIRLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O6/c1-2-22-10(17)5-15-9-3-6(13)8(16(20)21)4-7(9)14-11(18)12(15)19/h3-4H,2,5H2,1H3,(H,14,18).
What are the key properties of ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate?
ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate has a molecular weight of 311.23 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-fluoro-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetate is sourced from PubChem (CID 15484802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).