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

C14H11ClN4O5 — CID 3386505

IUPACmethyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN(N=O)C2(CC(=O)N(c3ccc(Cl)cc3)C2=O)C1
InChIInChI=1S/C14H11ClN4O5/c1-24-12(21)10-6-14(19(16-10)17-23)7-11(20)18(13(14)22)9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3
InChIKeyQOCNNZXRBPORFJ-UHFFFAOYSA-N
MW350.72 g/mol
LogP1.26
Rot. Bonds3

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

methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 3386505) has the molecular formula C14H11ClN4O5 and a molecular weight of 350.72 g/mol. Its IUPAC name is methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID3386505
Molecular FormulaC14H11ClN4O5
Molecular Weight350.72 g/mol
Exact Mass350.04
IUPAC Namemethyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN(N=O)C2(CC(=O)N(c3ccc(Cl)cc3)C2=O)C1
InChIInChI=1S/C14H11ClN4O5/c1-24-12(21)10-6-14(19(16-10)17-23)7-11(20)18(13(14)22)9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3
InChIKeyQOCNNZXRBPORFJ-UHFFFAOYSA-N
XLogP1.26
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.72
LogP ≤ 51.26
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 3386505) is methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is COC(=O)C1=NN(N=O)C2(CC(=O)N(c3ccc(Cl)cc3)C2=O)C1.
What is the InChIKey of methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is QOCNNZXRBPORFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O5/c1-24-12(21)10-6-14(19(16-10)17-23)7-11(20)18(13(14)22)9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 350.72 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 3386505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).