7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one

C13H13N3O5 — CID 14938805

IUPAC7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one
SMILESCCOC12CCC(=O)N1C(c1ccc([N+](=O)[O-])cc1)=NO2
InChIInChI=1S/C13H13N3O5/c1-2-20-13-8-7-11(17)15(13)12(14-21-13)9-3-5-10(6-4-9)16(18)19/h3-6H,2,7-8H2,1H3
InChIKeyTXAXHHRMZLMVNU-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.60
Rot. Bonds4

About 7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one

7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one (PubChem CID 14938805) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one.

Molecular Properties

Compound Name7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one
PubChem CID14938805
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one
SMILESCCOC12CCC(=O)N1C(c1ccc([N+](=O)[O-])cc1)=NO2
InChIInChI=1S/C13H13N3O5/c1-2-20-13-8-7-11(17)15(13)12(14-21-13)9-3-5-10(6-4-9)16(18)19/h3-6H,2,7-8H2,1H3
InChIKeyTXAXHHRMZLMVNU-UHFFFAOYSA-N
XLogP1.60
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one?
The IUPAC name of 7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one (CID 14938805) is 7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one.
What is the SMILES notation for 7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one?
The canonical SMILES for 7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one is CCOC12CCC(=O)N1C(c1ccc([N+](=O)[O-])cc1)=NO2.
What is the InChIKey of 7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one?
The InChIKey is TXAXHHRMZLMVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-20-13-8-7-11(17)15(13)12(14-21-13)9-3-5-10(6-4-9)16(18)19/h3-6H,2,7-8H2,1H3.
What are the key properties of 7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one?
7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one has a molecular weight of 291.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one is sourced from PubChem (CID 14938805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).