3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile

C16H13N3O2 — CID 106524742

IUPAC3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(-c2cc3ccccc3o2)no1
InChIInChI=1S/C16H13N3O2/c1-16(2)10(8-17)13(16)15-18-14(19-21-15)12-7-9-5-3-4-6-11(9)20-12/h3-7,10,13H,1-2H3
InChIKeyCPQPNURAXRHQIJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.75
Rot. Bonds2

About 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile

3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 106524742) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID106524742
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(-c2cc3ccccc3o2)no1
InChIInChI=1S/C16H13N3O2/c1-16(2)10(8-17)13(16)15-18-14(19-21-15)12-7-9-5-3-4-6-11(9)20-12/h3-7,10,13H,1-2H3
InChIKeyCPQPNURAXRHQIJ-UHFFFAOYSA-N
XLogP3.75
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (CID 106524742) is 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is CC1(C)C(C#N)C1c1nc(-c2cc3ccccc3o2)no1.
What is the InChIKey of 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is CPQPNURAXRHQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-16(2)10(8-17)13(16)15-18-14(19-21-15)12-7-9-5-3-4-6-11(9)20-12/h3-7,10,13H,1-2H3.
What are the key properties of 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 279.30 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 106524742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).