5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile

C13H12N2O2 — CID 116858956

IUPAC5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile
SMILESCOc1c(C)cc(-c2cc(C#N)no2)cc1C
InChIInChI=1S/C13H12N2O2/c1-8-4-10(5-9(2)13(8)16-3)12-6-11(7-14)15-17-12/h4-6H,1-3H3
InChIKeyLQMJWRHIPITCAY-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.84
Rot. Bonds2

About 5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile

5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile (PubChem CID 116858956) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile
PubChem CID116858956
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile
SMILESCOc1c(C)cc(-c2cc(C#N)no2)cc1C
InChIInChI=1S/C13H12N2O2/c1-8-4-10(5-9(2)13(8)16-3)12-6-11(7-14)15-17-12/h4-6H,1-3H3
InChIKeyLQMJWRHIPITCAY-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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Related Compounds

5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile
CID 116858895
5-(3-chloro-4-methoxy-5-methylphenyl)-1,2-oxazol-3-amine
CID 117349818
5-(5-ethyl-2-methoxyphenyl)-1,2-oxazole-3-carbonitrile
CID 116858882
5-(2,3-dichloro-4-methoxyphenyl)-1,2-oxazole-3-carbonitrile
CID 116858945
5-(4-propan-2-ylsulfanylphenyl)-1,2-oxazole-3-carbonitrile
CID 116858923
5-(3-fluorophenyl)-1,2-oxazole-3-carbonitrile
CID 116858951
5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117467331
5-(3-chloro-4-ethoxyphenyl)-1,2-oxazole-3-carbonitrile
CID 116858887
[3-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82390048
5-(2-methoxy-3,5-dimethylphenyl)-3-methyl-1,2-oxazole
CID 116868943
5-(2,3-dimethoxy-4,6-dimethylphenyl)-1,2-oxazol-3-amine
CID 117373527
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile?
The IUPAC name of 5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile (CID 116858956) is 5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile.
What is the SMILES notation for 5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile?
The canonical SMILES for 5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile is COc1c(C)cc(-c2cc(C#N)no2)cc1C.
What is the InChIKey of 5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile?
The InChIKey is LQMJWRHIPITCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-8-4-10(5-9(2)13(8)16-3)12-6-11(7-14)15-17-12/h4-6H,1-3H3.
What are the key properties of 5-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile?
5-(4-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-(4-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carbonitrile is sourced from PubChem (CID 116858956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).