4-(5-propyl-1,2-oxazol-4-yl)benzonitrile

C13H12N2O — CID 143035936

IUPAC4-(5-propyl-1,2-oxazol-4-yl)benzonitrile
SMILESCCCc1oncc1-c1ccc(C#N)cc1
InChIInChI=1S/C13H12N2O/c1-2-3-13-12(9-15-16-13)11-6-4-10(8-14)5-7-11/h4-7,9H,2-3H2,1H3
InChIKeyYYUOAASWJHKXCL-UHFFFAOYSA-N
MW212.25 g/mol
LogP3.17
Rot. Bonds3

About 4-(5-propyl-1,2-oxazol-4-yl)benzonitrile

4-(5-propyl-1,2-oxazol-4-yl)benzonitrile (PubChem CID 143035936) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-(5-propyl-1,2-oxazol-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(5-propyl-1,2-oxazol-4-yl)benzonitrile
PubChem CID143035936
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name4-(5-propyl-1,2-oxazol-4-yl)benzonitrile
SMILESCCCc1oncc1-c1ccc(C#N)cc1
InChIInChI=1S/C13H12N2O/c1-2-3-13-12(9-15-16-13)11-6-4-10(8-14)5-7-11/h4-7,9H,2-3H2,1H3
InChIKeyYYUOAASWJHKXCL-UHFFFAOYSA-N
XLogP3.17
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-propyl-1,2-oxazol-4-yl)benzonitrile?
The IUPAC name of 4-(5-propyl-1,2-oxazol-4-yl)benzonitrile (CID 143035936) is 4-(5-propyl-1,2-oxazol-4-yl)benzonitrile.
What is the SMILES notation for 4-(5-propyl-1,2-oxazol-4-yl)benzonitrile?
The canonical SMILES for 4-(5-propyl-1,2-oxazol-4-yl)benzonitrile is CCCc1oncc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(5-propyl-1,2-oxazol-4-yl)benzonitrile?
The InChIKey is YYUOAASWJHKXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-2-3-13-12(9-15-16-13)11-6-4-10(8-14)5-7-11/h4-7,9H,2-3H2,1H3.
What are the key properties of 4-(5-propyl-1,2-oxazol-4-yl)benzonitrile?
4-(5-propyl-1,2-oxazol-4-yl)benzonitrile has a molecular weight of 212.25 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-propyl-1,2-oxazol-4-yl)benzonitrile is sourced from PubChem (CID 143035936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).