5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C22H17N3O3 — CID 142284662

IUPAC5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C3CC3C4=O)no2)cc1C#N
InChIInChI=1S/C22H17N3O3/c1-11(2)27-18-7-6-12(8-13(18)10-23)22-24-21(25-28-22)15-5-3-4-14-19(15)16-9-17(16)20(14)26/h3-8,11,16-17H,9H2,1-2H3
InChIKeyKQSGLSKFDXIBAZ-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.36
Rot. Bonds4

About 5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 142284662) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID142284662
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C3CC3C4=O)no2)cc1C#N
InChIInChI=1S/C22H17N3O3/c1-11(2)27-18-7-6-12(8-13(18)10-23)22-24-21(25-28-22)15-5-3-4-14-19(15)16-9-17(16)20(14)26/h3-8,11,16-17H,9H2,1-2H3
InChIKeyKQSGLSKFDXIBAZ-UHFFFAOYSA-N
XLogP4.36
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

5-[3-(1-oxo-2,3-dihydroinden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142470713
5-[3-(2,3-diethylphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 144841043
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide
CID 142284661
5-[3-(3-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 67290606
5-[3-(1-methoxy-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 123835627
N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide
CID 142284688
2-propan-2-yloxy-5-[3-(1-sulfinatooxy-3H-inden-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile;rhenium
CID 142470726
5-[3-[(1R)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 172770735
5-[3-[(1S)-1-tert-butyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 159699341
[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3H-inden-1-yl] N,N-dimethylcarbamate
CID 142470702
5-[3-(1H-indazol-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 53247368

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 142284662) is 5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3C3CC3C4=O)no2)cc1C#N.
What is the InChIKey of 5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is KQSGLSKFDXIBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-11(2)27-18-7-6-12(8-13(18)10-23)22-24-21(25-28-22)15-5-3-4-14-19(15)16-9-17(16)20(14)26/h3-8,11,16-17H,9H2,1-2H3.
What are the key properties of 5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 371.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 142284662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).