5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid

C13H10N2O5 — CID 117437867

IUPAC5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1cc(C#N)cc(-c2cc(C(=O)O)no2)c1OC
InChIInChI=1S/C13H10N2O5/c1-18-11-4-7(6-14)3-8(12(11)19-2)10-5-9(13(16)17)15-20-10/h3-5H,1-2H3,(H,16,17)
InChIKeyPKEVHQSKHMYHOR-UHFFFAOYSA-N
MW274.23 g/mol
LogP1.93
Rot. Bonds4

About 5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid

5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117437867) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
PubChem CID117437867
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
SMILESCOc1cc(C#N)cc(-c2cc(C(=O)O)no2)c1OC
InChIInChI=1S/C13H10N2O5/c1-18-11-4-7(6-14)3-8(12(11)19-2)10-5-9(13(16)17)15-20-10/h3-5H,1-2H3,(H,16,17)
InChIKeyPKEVHQSKHMYHOR-UHFFFAOYSA-N
XLogP1.93
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxylic acid
CID 117488319
5-(2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 82295702
5-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117470400
5-(5-bromo-2-methoxy-3-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117496634
5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 16792916
5-(3-chloro-5-fluoro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117431806
5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117485824
5-(4-fluoro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117345967
5-(4-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386909
5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136928752
5-(3-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386910
5-(2-chloro-3-methoxy-4-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117422565

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid (CID 117437867) is 5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid is COc1cc(C#N)cc(-c2cc(C(=O)O)no2)c1OC.
What is the InChIKey of 5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is PKEVHQSKHMYHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-18-11-4-7(6-14)3-8(12(11)19-2)10-5-9(13(16)17)15-20-10/h3-5H,1-2H3,(H,16,17).
What are the key properties of 5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid?
5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 274.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117437867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).