4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile

C12H11N3O — CID 104656617

IUPAC4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
SMILESCC(C)c1noc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C12H11N3O/c1-8(2)11-14-12(16-15-11)10-5-3-9(7-13)4-6-10/h3-6,8H,1-2H3
InChIKeyMNFDQGRSFGYUIZ-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.73
Rot. Bonds2

About 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile

4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile (PubChem CID 104656617) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
PubChem CID104656617
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
SMILESCC(C)c1noc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C12H11N3O/c1-8(2)11-14-12(16-15-11)10-5-3-9(7-13)4-6-10/h3-6,8H,1-2H3
InChIKeyMNFDQGRSFGYUIZ-UHFFFAOYSA-N
XLogP2.73
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 102660571
4-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526858
4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile
CID 96564419
4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 90026926
4-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527456
2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenoxy]acetic acid
CID 23010469
N-ethyl-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine
CID 166203852
4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527236
4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526811
4-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677046
5-(3-bromo-4-fluorophenyl)-3-propan-2-yl-1,2,4-oxadiazole
CID 82489563
4-[3-(3-hydroxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 71094219

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
The IUPAC name of 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile (CID 104656617) is 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile.
What is the SMILES notation for 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
The canonical SMILES for 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile is CC(C)c1noc(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
The InChIKey is MNFDQGRSFGYUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-8(2)11-14-12(16-15-11)10-5-3-9(7-13)4-6-10/h3-6,8H,1-2H3.
What are the key properties of 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile?
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile has a molecular weight of 213.24 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile is sourced from PubChem (CID 104656617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).