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

C14H11IN4O5 — CID 3652309

IUPACmethyl 7-(4-iodophenyl)-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(I)cc3)C2=O)C1
InChIInChI=1S/C14H11IN4O5/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
InChIKeyVDXLWCZHWQJMLG-UHFFFAOYSA-N
MW442.17 g/mol
LogP1.21
Rot. Bonds3

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

methyl 7-(4-iodophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 3652309) has the molecular formula C14H11IN4O5 and a molecular weight of 442.17 g/mol. Its IUPAC name is methyl 7-(4-iodophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-iodophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID3652309
Molecular FormulaC14H11IN4O5
Molecular Weight442.17 g/mol
Exact Mass441.98
IUPAC Namemethyl 7-(4-iodophenyl)-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(I)cc3)C2=O)C1
InChIInChI=1S/C14H11IN4O5/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
InChIKeyVDXLWCZHWQJMLG-UHFFFAOYSA-N
XLogP1.21
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7474653
methyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7474402
ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7474720
ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 988348
ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7479099
methyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7460315
methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7493950
methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 22730271
ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 3298327
ethyl 5-(4-iodophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4638845
ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 3409842
methyl (5R)-7-(3-chloro-4-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 948299

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-iodophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of methyl 7-(4-iodophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 3652309) is methyl 7-(4-iodophenyl)-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-iodophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for methyl 7-(4-iodophenyl)-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(I)cc3)C2=O)C1.
What is the InChIKey of methyl 7-(4-iodophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is VDXLWCZHWQJMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN4O5/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-iodophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
methyl 7-(4-iodophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 442.17 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-iodophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 3652309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).