3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid

C13H9N3O4 — CID 107369822

IUPAC3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
SMILESCN(C(=O)c1cc(C(=O)O)on1)c1ccccc1C#N
InChIInChI=1S/C13H9N3O4/c1-16(10-5-3-2-4-8(10)7-14)12(17)9-6-11(13(18)19)20-15-9/h2-6H,1H3,(H,18,19)
InChIKeyIYAVICBCGFDAOI-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.52
Rot. Bonds3

About 3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid

3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 107369822) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
PubChem CID107369822
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
SMILESCN(C(=O)c1cc(C(=O)O)on1)c1ccccc1C#N
InChIInChI=1S/C13H9N3O4/c1-16(10-5-3-2-4-8(10)7-14)12(17)9-6-11(13(18)19)20-15-9/h2-6H,1H3,(H,18,19)
InChIKeyIYAVICBCGFDAOI-UHFFFAOYSA-N
XLogP1.52
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-cyanophenyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369142
4-amino-N-(2-cyanophenyl)-N-methylbenzamide
CID 54296865
methyl 2-(2-cyano-N-methylanilino)-2-oxoacetate
CID 112617468
N-(2-cyanophenyl)-4-fluoro-2-iodo-N-methylbenzamide
CID 103841297
4-bromo-N-(2-cyanophenyl)-N-methyl-2-sulfanylbenzamide
CID 107032776
2-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-methylamino]benzoic acid
CID 43355762
3-chloro-N-(2-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 80644312
2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391197
3-[methyl(propyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369205
2-bromo-N-(2-cyanophenyl)-N,3-dimethylbenzamide
CID 103857236
1-[(2-cyanophenyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782910
3-[butyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369089

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid (CID 107369822) is 3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid is CN(C(=O)c1cc(C(=O)O)on1)c1ccccc1C#N.
What is the InChIKey of 3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is IYAVICBCGFDAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c1-16(10-5-3-2-4-8(10)7-14)12(17)9-6-11(13(18)19)20-15-9/h2-6H,1H3,(H,18,19).
What are the key properties of 3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid?
3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 271.23 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107369822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).