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

C16H15ClN4O5 — CID 7474720

IUPACethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(N=O)[C@]2(CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)C1
InChIInChI=1S/C16H15ClN4O5/c1-3-26-14(23)12-7-16(21(18-12)19-25)8-13(22)20(15(16)24)10-5-4-9(2)11(17)6-10/h4-6H,3,7-8H2,1-2H3/t16-/m0/s1
InChIKeyZZBSSLCFVQJHTA-INIZCTEOSA-N
MW378.77 g/mol
LogP1.96
Rot. Bonds4

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

ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 7474720) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID7474720
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Nameethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(N=O)[C@]2(CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)C1
InChIInChI=1S/C16H15ClN4O5/c1-3-26-14(23)12-7-16(21(18-12)19-25)8-13(22)20(15(16)24)10-5-4-9(2)11(17)6-10/h4-6H,3,7-8H2,1-2H3/t16-/m0/s1
InChIKeyZZBSSLCFVQJHTA-INIZCTEOSA-N
XLogP1.96
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 51.96
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'}

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Related Compounds

Ethyl 7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 4638073
Ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 3409842
Ethyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2816204
Ethyl 5-(3-chloro-2-methylphenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112894
Methyl 7-(4-chlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 3386505
Methyl 7-(4-chlorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 3828810
Ethyl 7-(4-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 3682241
methyl 5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2884409
Ethyl 1-(3-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3324813
Ethyl 1-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3782081
Ethyl 5-(3-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3819308
Ethyl 7-(3,4-dichlorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 3764827

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of 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) is ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is CCOC(=O)C1=NN(N=O)[C@]2(CC(=O)N(c3ccc(C)c(Cl)c3)C2=O)C1.
What is the InChIKey of ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is ZZBSSLCFVQJHTA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15ClN4O5/c1-3-26-14(23)12-7-16(21(18-12)19-25)8-13(22)20(15(16)24)10-5-4-9(2)11(17)6-10/h4-6H,3,7-8H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 378.77 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 7474720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).