ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate

C14H13N5O6 — CID 126023544

IUPACethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate
SMILESCCOC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21
InChIInChI=1S/C14H13N5O6/c1-2-25-10(20)7-17-12-11(15-16-17)13(21)18(14(12)22)8-3-5-9(6-4-8)19(23)24/h3-6,11-12H,2,7H2,1H3/t11-,12+/m0/s1
InChIKeyMGGFFBPBDIFPJB-NWDGAFQWSA-N
MW347.29 g/mol
LogP0.45
Rot. Bonds5

About ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate

ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate (PubChem CID 126023544) has the molecular formula C14H13N5O6 and a molecular weight of 347.29 g/mol. Its IUPAC name is ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate
PubChem CID126023544
Molecular FormulaC14H13N5O6
Molecular Weight347.29 g/mol
Exact Mass347.09
IUPAC Nameethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate
SMILESCCOC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21
InChIInChI=1S/C14H13N5O6/c1-2-25-10(20)7-17-12-11(15-16-17)13(21)18(14(12)22)8-3-5-9(6-4-8)19(23)24/h3-6,11-12H,2,7H2,1H3/t11-,12+/m0/s1
InChIKeyMGGFFBPBDIFPJB-NWDGAFQWSA-N
XLogP0.45
TPSA134.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-5-(4-methylphenyl)-3-[2-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 1227837
(3aR,6aR)-3-[2-[(3S)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98421590
ethyl 4-[[2-[(3aS,6aS)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 51390653
2-[5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-nitrophenyl)acetamide
CID 16832839
ethyl (3aS,6aS)-5-(4-bromophenyl)-1-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530386
2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 51469065
2-[5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 20855385
2-[(3aS,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 98207986
N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18591067
2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methoxyphenyl)acetamide
CID 7245702
2-[(3aR,6aS)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 98186936
ethyl 5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3101401

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate (CID 126023544) is ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate is CCOC(=O)CN1N=N[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21.
What is the InChIKey of ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate?
The InChIKey is MGGFFBPBDIFPJB-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H13N5O6/c1-2-25-10(20)7-17-12-11(15-16-17)13(21)18(14(12)22)8-3-5-9(6-4-8)19(23)24/h3-6,11-12H,2,7H2,1H3/t11-,12+/m0/s1.
What are the key properties of ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate?
ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate has a molecular weight of 347.29 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,6aS)-5-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetate is sourced from PubChem (CID 126023544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).