methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C14H12N4O5 — CID 7493097

IUPACmethyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C14H12N4O5/c1-23-14(21)10-9-11(18(15-10)16-22)13(20)17(12(9)19)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-,11-/m1/s1
InChIKeyNKXLTYSZOUSQJX-MWLCHTKSSA-N
MW316.27 g/mol
LogP0.07
Rot. Bonds4

About methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7493097) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7493097
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Namemethyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C14H12N4O5/c1-23-14(21)10-9-11(18(15-10)16-22)13(20)17(12(9)19)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-,11-/m1/s1
InChIKeyNKXLTYSZOUSQJX-MWLCHTKSSA-N
XLogP0.07
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.07
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

methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079872
methyl (3aS,6aR)-5-(3,4-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7493357
methyl (3aS,6aR)-5-(3-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7480948
methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7481134
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
ethyl (3aR,6aR)-5-(4-chlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7474321
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7480852
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542314
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
methyl 4-(1-benzyl-3-methyl-4-oxoazetidin-2-yl)benzoate
CID 122231365
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7493097) is methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(N=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is NKXLTYSZOUSQJX-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-23-14(21)10-9-11(18(15-10)16-22)13(20)17(12(9)19)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-,11-/m1/s1.
What are the key properties of methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 316.27 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7493097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).