2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole

C13H17NO — CID 12872558

IUPAC2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCc1ccc(C2=NC(C)(C)CO2)cc1C
InChIInChI=1S/C13H17NO/c1-9-5-6-11(7-10(9)2)12-14-13(3,4)8-15-12/h5-7H,8H2,1-4H3
InChIKeyPHFRAVFZFOYXBM-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.86
Rot. Bonds1

About 2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole

2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 12872558) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID12872558
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCc1ccc(C2=NC(C)(C)CO2)cc1C
InChIInChI=1S/C13H17NO/c1-9-5-6-11(7-10(9)2)12-14-13(3,4)8-15-12/h5-7H,8H2,1-4H3
InChIKeyPHFRAVFZFOYXBM-UHFFFAOYSA-N
XLogP2.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole (CID 12872558) is 2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole is Cc1ccc(C2=NC(C)(C)CO2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is PHFRAVFZFOYXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9-5-6-11(7-10(9)2)12-14-13(3,4)8-15-12/h5-7H,8H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 203.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 12872558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).