2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile

C14H16N2O — CID 71413093

IUPAC2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile
SMILESCC(C)(C)N1OC(C#N)=CC1c1ccccc1
InChIInChI=1S/C14H16N2O/c1-14(2,3)16-13(9-12(10-15)17-16)11-7-5-4-6-8-11/h4-9,13H,1-3H3
InChIKeySNXYQRMBXIQWLA-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.18
Rot. Bonds1

About 2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile

2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile (PubChem CID 71413093) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile
PubChem CID71413093
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile
SMILESCC(C)(C)N1OC(C#N)=CC1c1ccccc1
InChIInChI=1S/C14H16N2O/c1-14(2,3)16-13(9-12(10-15)17-16)11-7-5-4-6-8-11/h4-9,13H,1-3H3
InChIKeySNXYQRMBXIQWLA-UHFFFAOYSA-N
XLogP3.18
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile?
The IUPAC name of 2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile (CID 71413093) is 2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for 2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile?
The canonical SMILES for 2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile is CC(C)(C)N1OC(C#N)=CC1c1ccccc1.
What is the InChIKey of 2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile?
The InChIKey is SNXYQRMBXIQWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-14(2,3)16-13(9-12(10-15)17-16)11-7-5-4-6-8-11/h4-9,13H,1-3H3.
What are the key properties of 2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile?
2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile has a molecular weight of 228.30 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 71413093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).