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

C13H9N5O7 — CID 41019720

IUPACmethyl (3aR,6aR)-5-(3-nitrophenyl)-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(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12
InChIInChI=1S/C13H9N5O7/c1-25-13(21)9-8-10(17(14-9)15-22)12(20)16(11(8)19)6-3-2-4-7(5-6)18(23)24/h2-5,8,10H,1H3/t8-,10+/m0/s1
InChIKeySCFRDJVEDKXJOP-WCBMZHEXSA-N
MW347.24 g/mol
LogP-0.02
Rot. Bonds4

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

methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 41019720) has the molecular formula C13H9N5O7 and a molecular weight of 347.24 g/mol. Its IUPAC name is methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID41019720
Molecular FormulaC13H9N5O7
Molecular Weight347.24 g/mol
Exact Mass347.05
IUPAC Namemethyl (3aR,6aR)-5-(3-nitrophenyl)-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(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12
InChIInChI=1S/C13H9N5O7/c1-25-13(21)9-8-10(17(14-9)15-22)12(20)16(11(8)19)6-3-2-4-7(5-6)18(23)24/h2-5,8,10H,1H3/t8-,10+/m0/s1
InChIKeySCFRDJVEDKXJOP-WCBMZHEXSA-N
XLogP-0.02
TPSA151.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (3aR,6aS)-5-(3-chlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7493317
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-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7481103
methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7481134
(3aR,6aR)-3-acetyl-5-(4-bromophenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530354
methyl (3aR,6aR)-1-acetyl-5-(3-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 847966
methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7493097
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7480852
ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3776725
(3aS,6aS)-3-acetyl-5-(3-chloro-2-methylphenyl)-1-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 124530356
(3aS,6aR)-3-(naphthalene-1-carbonyl)-5-(3-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7056072
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 41019720) is methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aR,6aR)-5-(3-nitrophenyl)-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(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is SCFRDJVEDKXJOP-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H9N5O7/c1-25-13(21)9-8-10(17(14-9)15-22)12(20)16(11(8)19)6-3-2-4-7(5-6)18(23)24/h2-5,8,10H,1H3/t8-,10+/m0/s1.
What are the key properties of methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 347.24 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 41019720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).