5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid

C13H11N3O3 — CID 55142151

IUPAC5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCN(Cc1cc(C(=O)O)no1)c1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O3/c1-16(10-4-2-9(7-14)3-5-10)8-11-6-12(13(17)18)15-19-11/h2-6H,8H2,1H3,(H,17,18)
InChIKeyAJYQNIXGEJHIOJ-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.88
Rot. Bonds4

About 5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid

5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 55142151) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID55142151
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCN(Cc1cc(C(=O)O)no1)c1ccc(C#N)cc1
InChIInChI=1S/C13H11N3O3/c1-16(10-4-2-9(7-14)3-5-10)8-11-6-12(13(17)18)15-19-11/h2-6H,8H2,1H3,(H,17,18)
InChIKeyAJYQNIXGEJHIOJ-UHFFFAOYSA-N
XLogP1.88
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-hydroxy-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid
CID 55053071
5-[[hydroxy(methyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 131122642
5-[(4-hydroxy-N-methylanilino)methyl]-1,2-oxazole-3-carbohydrazide
CID 63569750
5-[(4-cyano-N-methylanilino)methyl]-2-methylfuran-3-carbohydrazide
CID 63572843
5-[(4-ethyl-N-methylanilino)methyl]-1,2-oxazole-3-carbohydrazide
CID 63585313
5-[[(2-amino-2-oxoethyl)-methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 61397938
5-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 54990080
N-(4-cyanophenyl)-5-ethyl-1,2-oxazole-3-carboxamide
CID 46246331
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
3-[5-[(4-cyano-N-methylanilino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 76979835
5-[(3-cyano-N-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62981695
5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397880

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid (CID 55142151) is 5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid is CN(Cc1cc(C(=O)O)no1)c1ccc(C#N)cc1.
What is the InChIKey of 5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is AJYQNIXGEJHIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-16(10-4-2-9(7-14)3-5-10)8-11-6-12(13(17)18)15-19-11/h2-6H,8H2,1H3,(H,17,18).
What are the key properties of 5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 257.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyano-N-methylanilino)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 55142151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).