4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

C13H11Cl2N3O — CID 106526091

IUPAC4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H11Cl2N3O/c1-8(4-5-16)6-12-17-13(18-19-12)9-2-3-10(14)11(15)7-9/h2-3,7-8H,4,6H2,1H3
InChIKeyCRPDBEWNJWLUSL-UHFFFAOYSA-N
MW296.16 g/mol
LogP4.14
Rot. Bonds4

About 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (PubChem CID 106526091) has the molecular formula C13H11Cl2N3O and a molecular weight of 296.16 g/mol. Its IUPAC name is 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
PubChem CID106526091
Molecular FormulaC13H11Cl2N3O
Molecular Weight296.16 g/mol
Exact Mass295.03
IUPAC Name4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H11Cl2N3O/c1-8(4-5-16)6-12-17-13(18-19-12)9-2-3-10(14)11(15)7-9/h2-3,7-8H,4,6H2,1H3
InChIKeyCRPDBEWNJWLUSL-UHFFFAOYSA-N
XLogP4.14
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106523876
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 81491827
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 81491862
3-methyl-4-(3-thieno[3,2-b]pyridin-6-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106526020
[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate
CID 91320388
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 81492195
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106524747
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107916182
3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526041
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106525506
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107541448

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The IUPAC name of 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (CID 106526091) is 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.
What is the SMILES notation for 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The canonical SMILES for 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is CC(CC#N)Cc1nc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The InChIKey is CRPDBEWNJWLUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O/c1-8(4-5-16)6-12-17-13(18-19-12)9-2-3-10(14)11(15)7-9/h2-3,7-8H,4,6H2,1H3.
What are the key properties of 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile has a molecular weight of 296.16 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is sourced from PubChem (CID 106526091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).