4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile

C12H12N2O — CID 18349788

IUPAC4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile
SMILESCC1(C)COC(c2ccc(C#N)cc2)=N1
InChIInChI=1S/C12H12N2O/c1-12(2)8-15-11(14-12)10-5-3-9(7-13)4-6-10/h3-6H,8H2,1-2H3
InChIKeyPLXIVNIDAFUXCT-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.11
Rot. Bonds1

About 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile

4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile (PubChem CID 18349788) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile
PubChem CID18349788
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile
SMILESCC1(C)COC(c2ccc(C#N)cc2)=N1
InChIInChI=1S/C12H12N2O/c1-12(2)8-15-11(14-12)10-5-3-9(7-13)4-6-10/h3-6H,8H2,1-2H3
InChIKeyPLXIVNIDAFUXCT-UHFFFAOYSA-N
XLogP2.11
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile?
The IUPAC name of 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile (CID 18349788) is 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile?
The canonical SMILES for 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile is CC1(C)COC(c2ccc(C#N)cc2)=N1.
What is the InChIKey of 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile?
The InChIKey is PLXIVNIDAFUXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-12(2)8-15-11(14-12)10-5-3-9(7-13)4-6-10/h3-6H,8H2,1-2H3.
What are the key properties of 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile?
4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile has a molecular weight of 200.24 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)benzonitrile is sourced from PubChem (CID 18349788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).