5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile

C13H12N2O2 — CID 116858895

IUPAC5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile
SMILESCOc1c(C)cc(C)cc1-c1cc(C#N)no1
InChIInChI=1S/C13H12N2O2/c1-8-4-9(2)13(16-3)11(5-8)12-6-10(7-14)15-17-12/h4-6H,1-3H3
InChIKeyPVGXHADSWPNBRY-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.84
Rot. Bonds2

About 5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile

5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile (PubChem CID 116858895) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile
PubChem CID116858895
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile
SMILESCOc1c(C)cc(C)cc1-c1cc(C#N)no1
InChIInChI=1S/C13H12N2O2/c1-8-4-9(2)13(16-3)11(5-8)12-6-10(7-14)15-17-12/h4-6H,1-3H3
InChIKeyPVGXHADSWPNBRY-UHFFFAOYSA-N
XLogP2.84
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile (CID 116858895) is 5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile is COc1c(C)cc(C)cc1-c1cc(C#N)no1.
What is the InChIKey of 5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile?
The InChIKey is PVGXHADSWPNBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-8-4-9(2)13(16-3)11(5-8)12-6-10(7-14)15-17-12/h4-6H,1-3H3.
What are the key properties of 5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile?
5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 116858895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).