methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

C15H14N4O5 — CID 7474653

IUPACmethyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN(N=O)[C@@]2(CC(=O)N(c3ccc(C)cc3)C2=O)C1
InChIInChI=1S/C15H14N4O5/c1-9-3-5-10(6-4-9)18-12(20)8-15(14(18)22)7-11(13(21)24-2)16-19(15)17-23/h3-6H,7-8H2,1-2H3/t15-/m1/s1
InChIKeyMUKCBNMWVXCIGC-OAHLLOKOSA-N
MW330.30 g/mol
LogP0.91
Rot. Bonds3

About methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 7474653) has the molecular formula C15H14N4O5 and a molecular weight of 330.30 g/mol. Its IUPAC name is methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID7474653
Molecular FormulaC15H14N4O5
Molecular Weight330.30 g/mol
Exact Mass330.10
IUPAC Namemethyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCOC(=O)C1=NN(N=O)[C@@]2(CC(=O)N(c3ccc(C)cc3)C2=O)C1
InChIInChI=1S/C15H14N4O5/c1-9-3-5-10(6-4-9)18-12(20)8-15(14(18)22)7-11(13(21)24-2)16-19(15)17-23/h3-6H,7-8H2,1-2H3/t15-/m1/s1
InChIKeyMUKCBNMWVXCIGC-OAHLLOKOSA-N
XLogP0.91
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.91
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 (5R)-7-(4-methylphenyl)-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

Related Compounds

methyl 7-(4-iodophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 3652309
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 (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
ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 3298327
ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 988348
methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 22730271
methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7481103
methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 5170284
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 (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 7474653) is methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is COC(=O)C1=NN(N=O)[C@@]2(CC(=O)N(c3ccc(C)cc3)C2=O)C1.
What is the InChIKey of methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is MUKCBNMWVXCIGC-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H14N4O5/c1-9-3-5-10(6-4-9)18-12(20)8-15(14(18)22)7-11(13(21)24-2)16-19(15)17-23/h3-6H,7-8H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 330.30 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-7-(4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 7474653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).