methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

C15H15N3O4 — CID 5170284

IUPACmethyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NNC2(CC(=O)N(c3cccc(C)c3)C2=O)C1
InChIInChI=1S/C15H15N3O4/c1-9-4-3-5-10(6-9)18-12(19)8-15(14(18)21)7-11(16-17-15)13(20)22-2/h3-6,17H,7-8H2,1-2H3
InChIKeyXLGHPPXKNHWRQZ-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.52
Rot. Bonds2

About methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 5170284) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID5170284
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NNC2(CC(=O)N(c3cccc(C)c3)C2=O)C1
InChIInChI=1S/C15H15N3O4/c1-9-4-3-5-10(6-9)18-12(19)8-15(14(18)21)7-11(16-17-15)13(20)22-2/h3-6,17H,7-8H2,1-2H3
InChIKeyXLGHPPXKNHWRQZ-UHFFFAOYSA-N
XLogP0.52
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 5170284) is methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is COC(=O)C1=NNC2(CC(=O)N(c3cccc(C)c3)C2=O)C1.
What is the InChIKey of methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is XLGHPPXKNHWRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-9-4-3-5-10(6-9)18-12(19)8-15(14(18)21)7-11(16-17-15)13(20)22-2/h3-6,17H,7-8H2,1-2H3.
What are the key properties of methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 5170284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).