3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid

C14H12N2O5 — CID 57299164

IUPAC3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid
SMILESCOC(=O)CC1(C(=O)O)C=C(c2cccc(C#N)c2)NO1
InChIInChI=1S/C14H12N2O5/c1-20-12(17)7-14(13(18)19)6-11(16-21-14)10-4-2-3-9(5-10)8-15/h2-6,16H,7H2,1H3,(H,18,19)
InChIKeyGUMZDQGYQKDUKG-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.82
Rot. Bonds4

About 3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid

3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid (PubChem CID 57299164) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid
PubChem CID57299164
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid
SMILESCOC(=O)CC1(C(=O)O)C=C(c2cccc(C#N)c2)NO1
InChIInChI=1S/C14H12N2O5/c1-20-12(17)7-14(13(18)19)6-11(16-21-14)10-4-2-3-9(5-10)8-15/h2-6,16H,7H2,1H3,(H,18,19)
InChIKeyGUMZDQGYQKDUKG-UHFFFAOYSA-N
XLogP0.82
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid
CID 91203426
Methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57076786
3-(3-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57153705
Methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate
CID 57259603

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid (CID 57299164) is 3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid is COC(=O)CC1(C(=O)O)C=C(c2cccc(C#N)c2)NO1.
What is the InChIKey of 3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid?
The InChIKey is GUMZDQGYQKDUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-20-12(17)7-14(13(18)19)6-11(16-21-14)10-4-2-3-9(5-10)8-15/h2-6,16H,7H2,1H3,(H,18,19).
What are the key properties of 3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid?
3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid has a molecular weight of 288.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 57299164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).