methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

C14H12ClN3O4 — CID 3828810

IUPACmethyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NNC2(CC(=O)N(c3ccc(Cl)cc3)C2=O)C1
InChIInChI=1S/C14H12ClN3O4/c1-22-12(20)10-6-14(17-16-10)7-11(19)18(13(14)21)9-4-2-8(15)3-5-9/h2-5,17H,6-7H2,1H3
InChIKeyZRRPDEBQUBBBAS-UHFFFAOYSA-N
MW321.72 g/mol
LogP0.86
Rot. Bonds2

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

methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 3828810) has the molecular formula C14H12ClN3O4 and a molecular weight of 321.72 g/mol. Its IUPAC name is methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID3828810
Molecular FormulaC14H12ClN3O4
Molecular Weight321.72 g/mol
Exact Mass321.05
IUPAC Namemethyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NNC2(CC(=O)N(c3ccc(Cl)cc3)C2=O)C1
InChIInChI=1S/C14H12ClN3O4/c1-22-12(20)10-6-14(17-16-10)7-11(19)18(13(14)21)9-4-2-8(15)3-5-9/h2-5,17H,6-7H2,1H3
InChIKeyZRRPDEBQUBBBAS-UHFFFAOYSA-N
XLogP0.86
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 50.86
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-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 3828810) is methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is COC(=O)C1=NNC2(CC(=O)N(c3ccc(Cl)cc3)C2=O)C1.
What is the InChIKey of methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is ZRRPDEBQUBBBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O4/c1-22-12(20)10-6-14(17-16-10)7-11(19)18(13(14)21)9-4-2-8(15)3-5-9/h2-5,17H,6-7H2,1H3.
What are the key properties of methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 321.72 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 3828810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).