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

C13H14N2O3 — CID 14938803

IUPAC7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one
SMILESCCOC12CCC(=O)N1C(c1ccccc1)=NO2
InChIInChI=1S/C13H14N2O3/c1-2-17-13-9-8-11(16)15(13)12(14-18-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyZWNZOIMUIOFVTC-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.69
Rot. Bonds3

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

7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one (PubChem CID 14938803) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one.

Molecular Properties

Compound Name7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one
PubChem CID14938803
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one
SMILESCCOC12CCC(=O)N1C(c1ccccc1)=NO2
InChIInChI=1S/C13H14N2O3/c1-2-17-13-9-8-11(16)15(13)12(14-18-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyZWNZOIMUIOFVTC-UHFFFAOYSA-N
XLogP1.69
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Uuzporkumlleoa-uhfffaoysa-
CID 21727512
7a-Ethoxy-3-(4-nitrophenyl)-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one
CID 14938805
7a-Methyl-3-phenyl-5,6-dihydro-[1,3]oxazolo[3,2-d][1,2,4]oxadiazole
CID 23255838

Frequently Asked Questions

What is the IUPAC name of 7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one?
The IUPAC name of 7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one (CID 14938803) is 7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one.
What is the SMILES notation for 7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one?
The canonical SMILES for 7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one is CCOC12CCC(=O)N1C(c1ccccc1)=NO2.
What is the InChIKey of 7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one?
The InChIKey is ZWNZOIMUIOFVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-17-13-9-8-11(16)15(13)12(14-18-13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of 7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one?
7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one has a molecular weight of 246.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-ethoxy-3-phenyl-6,7-dihydropyrrolo[1,2-d][1,2,4]oxadiazol-5-one is sourced from PubChem (CID 14938803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).