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

C13H12ClN3O — CID 106523876

IUPAC4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C13H12ClN3O/c1-9(5-6-15)7-12-16-13(17-18-12)10-3-2-4-11(14)8-10/h2-4,8-9H,5,7H2,1H3
InChIKeyNORWXGVHQXJAGL-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.48
Rot. Bonds4

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

4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (PubChem CID 106523876) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
PubChem CID106523876
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCC(CC#N)Cc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C13H12ClN3O/c1-9(5-6-15)7-12-16-13(17-18-12)10-3-2-4-11(14)8-10/h2-4,8-9H,5,7H2,1H3
InChIKeyNORWXGVHQXJAGL-UHFFFAOYSA-N
XLogP3.48
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526091
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 54924452
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106524747
3-methyl-4-(3-thieno[3,2-b]pyridin-6-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106526020
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
(2R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]propanoic acid
CID 83194547
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107541448
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107916182
3-(3-chlorophenyl)-5-(2-piperidin-3-ylpropyl)-1,2,4-oxadiazole
CID 81048775
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropyl-N-ethylethanamine
CID 63347887
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methoxypropan-2-amine
CID 63347697
3-methyl-4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106526041

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The IUPAC name of 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (CID 106523876) is 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.
What is the SMILES notation for 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The canonical SMILES for 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is CC(CC#N)Cc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The InChIKey is NORWXGVHQXJAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-9(5-6-15)7-12-16-13(17-18-12)10-3-2-4-11(14)8-10/h2-4,8-9H,5,7H2,1H3.
What are the key properties of 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile has a molecular weight of 261.71 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is sourced from PubChem (CID 106523876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).