ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

C15H13FN4O5 — CID 3682241

IUPACethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(N=O)C2(CC(=O)N(c3ccc(F)cc3)C2=O)C1
InChIInChI=1S/C15H13FN4O5/c1-2-25-13(22)11-7-15(20(17-11)18-24)8-12(21)19(14(15)23)10-5-3-9(16)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyKKPLHCVXCHAZJZ-UHFFFAOYSA-N
MW348.29 g/mol
LogP1.13
Rot. Bonds4

About ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 3682241) has the molecular formula C15H13FN4O5 and a molecular weight of 348.29 g/mol. Its IUPAC name is ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID3682241
Molecular FormulaC15H13FN4O5
Molecular Weight348.29 g/mol
Exact Mass348.09
IUPAC Nameethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(N=O)C2(CC(=O)N(c3ccc(F)cc3)C2=O)C1
InChIInChI=1S/C15H13FN4O5/c1-2-25-13(22)11-7-15(20(17-11)18-24)8-12(21)19(14(15)23)10-5-3-9(16)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyKKPLHCVXCHAZJZ-UHFFFAOYSA-N
XLogP1.13
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 3682241) is ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is CCOC(=O)C1=NN(N=O)C2(CC(=O)N(c3ccc(F)cc3)C2=O)C1.
What is the InChIKey of ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is KKPLHCVXCHAZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O5/c1-2-25-13(22)11-7-15(20(17-11)18-24)8-12(21)19(14(15)23)10-5-3-9(16)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 348.29 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 3682241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).