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

C16H16N4O5 — CID 7474402

IUPACmethyl (5S)-7-(3,5-dimethylphenyl)-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(c3cc(C)cc(C)c3)C2=O)C1
InChIInChI=1S/C16H16N4O5/c1-9-4-10(2)6-11(5-9)19-13(21)8-16(15(19)23)7-12(14(22)25-3)17-20(16)18-24/h4-6H,7-8H2,1-3H3/t16-/m0/s1
InChIKeyPJGOUOSPWNQNOQ-INIZCTEOSA-N
MW344.33 g/mol
LogP1.22
Rot. Bonds3

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

methyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 7474402) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is methyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID7474402
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Namemethyl (5S)-7-(3,5-dimethylphenyl)-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(c3cc(C)cc(C)c3)C2=O)C1
InChIInChI=1S/C16H16N4O5/c1-9-4-10(2)6-11(5-9)19-13(21)8-16(15(19)23)7-12(14(22)25-3)17-20(16)18-24/h4-6H,7-8H2,1-3H3/t16-/m0/s1
InChIKeyPJGOUOSPWNQNOQ-INIZCTEOSA-N
XLogP1.22
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.22
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 (5S)-7-(3,5-dimethylphenyl)-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 (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of methyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 7474402) is methyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for methyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for methyl (5S)-7-(3,5-dimethylphenyl)-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(c3cc(C)cc(C)c3)C2=O)C1.
What is the InChIKey of methyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is PJGOUOSPWNQNOQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-9-4-10(2)6-11(5-9)19-13(21)8-16(15(19)23)7-12(14(22)25-3)17-20(16)18-24/h4-6H,7-8H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
methyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 344.33 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 7474402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).