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

C16H17N3O2 — CID 106524108

IUPAC3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCOc1cccc(Cc2noc(C3C(C#N)C3(C)C)n2)c1
InChIInChI=1S/C16H17N3O2/c1-16(2)12(9-17)14(16)15-18-13(19-21-15)8-10-5-4-6-11(7-10)20-3/h4-7,12,14H,8H2,1-3H3
InChIKeyPWEXCYUUHRQYFL-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.93
Rot. Bonds4

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

3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 106524108) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID106524108
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCOc1cccc(Cc2noc(C3C(C#N)C3(C)C)n2)c1
InChIInChI=1S/C16H17N3O2/c1-16(2)12(9-17)14(16)15-18-13(19-21-15)8-10-5-4-6-11(7-10)20-3/h4-7,12,14H,8H2,1-3H3
InChIKeyPWEXCYUUHRQYFL-UHFFFAOYSA-N
XLogP2.93
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (CID 106524108) is 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is COc1cccc(Cc2noc(C3C(C#N)C3(C)C)n2)c1.
What is the InChIKey of 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is PWEXCYUUHRQYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(2)12(9-17)14(16)15-18-13(19-21-15)8-10-5-4-6-11(7-10)20-3/h4-7,12,14H,8H2,1-3H3.
What are the key properties of 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 106524108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).