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

C15H13Cl2N3O — CID 106524298

IUPAC3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C15H13Cl2N3O/c1-15(2)9(7-18)13(15)14-19-12(20-21-14)6-8-3-4-10(16)11(17)5-8/h3-5,9,13H,6H2,1-2H3
InChIKeyOEJAQTUJLUECCE-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.23
Rot. Bonds3

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

3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (PubChem CID 106524298) has the molecular formula C15H13Cl2N3O and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
PubChem CID106524298
Molecular FormulaC15H13Cl2N3O
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
SMILESCC1(C)C(C#N)C1c1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C15H13Cl2N3O/c1-15(2)9(7-18)13(15)14-19-12(20-21-14)6-8-3-4-10(16)11(17)5-8/h3-5,9,13H,6H2,1-2H3
InChIKeyOEJAQTUJLUECCE-UHFFFAOYSA-N
XLogP4.23
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile (CID 106524298) is 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile.
What is the SMILES notation for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The canonical SMILES for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is CC1(C)C(C#N)C1c1nc(Cc2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
The InChIKey is OEJAQTUJLUECCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O/c1-15(2)9(7-18)13(15)14-19-12(20-21-14)6-8-3-4-10(16)11(17)5-8/h3-5,9,13H,6H2,1-2H3.
What are the key properties of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile?
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile has a molecular weight of 322.20 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile is sourced from PubChem (CID 106524298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).