ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

C17H18N4O5 — CID 4638073

IUPACethyl 7-(3,5-dimethylphenyl)-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(c3cc(C)cc(C)c3)C2=O)C1
InChIInChI=1S/C17H18N4O5/c1-4-26-15(23)13-8-17(21(18-13)19-25)9-14(22)20(16(17)24)12-6-10(2)5-11(3)7-12/h5-7H,4,8-9H2,1-3H3
InChIKeyQPPRGLFVGFFXKF-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.61
Rot. Bonds4

About ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 4638073) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID4638073
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Nameethyl 7-(3,5-dimethylphenyl)-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(c3cc(C)cc(C)c3)C2=O)C1
InChIInChI=1S/C17H18N4O5/c1-4-26-15(23)13-8-17(21(18-13)19-25)9-14(22)20(16(17)24)12-6-10(2)5-11(3)7-12/h5-7H,4,8-9H2,1-3H3
InChIKeyQPPRGLFVGFFXKF-UHFFFAOYSA-N
XLogP1.61
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.61
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-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 4638073) is ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for ethyl 7-(3,5-dimethylphenyl)-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(c3cc(C)cc(C)c3)C2=O)C1.
What is the InChIKey of ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is QPPRGLFVGFFXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-4-26-15(23)13-8-17(21(18-13)19-25)9-14(22)20(16(17)24)12-6-10(2)5-11(3)7-12/h5-7H,4,8-9H2,1-3H3.
What are the key properties of ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 4638073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).