3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid

C9H9N3O4 — CID 107369125

IUPAC3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
SMILESCN(CCC#N)C(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C9H9N3O4/c1-12(4-2-3-10)8(13)6-5-7(9(14)15)16-11-6/h5H,2,4H2,1H3,(H,14,15)
InChIKeyBMJYGKXJDFPJOB-UHFFFAOYSA-N
MW223.19 g/mol
LogP0.36
Rot. Bonds4

About 3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid

3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 107369125) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
PubChem CID107369125
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
SMILESCN(CCC#N)C(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C9H9N3O4/c1-12(4-2-3-10)8(13)6-5-7(9(14)15)16-11-6/h5H,2,4H2,1H3,(H,14,15)
InChIKeyBMJYGKXJDFPJOB-UHFFFAOYSA-N
XLogP0.36
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[methyl(propyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369205
3-[butyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369089
3-[methyl(2-pyridin-4-ylethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369258
3-[2,2-difluoroethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107370004
5-[2-cyanoethyl(methyl)carbamoyl]furan-3-carboxylic acid
CID 104607071
3-[bis(2-hydroxyethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369276
3-[(2-cyanophenyl)-methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369822
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369479
N-(2-cyanoethyl)-3,5-dihydroxy-N-methylbenzamide
CID 103892231
4-amino-N-(2-cyanoethyl)-N-methylquinoline-2-carboxamide
CID 63377285
N-(2-cyanoethyl)-N,5-dimethylfuran-2-carboxamide
CID 28780453
3-[4-(dimethylamino)butylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369510

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid (CID 107369125) is 3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid is CN(CCC#N)C(=O)c1cc(C(=O)O)on1.
What is the InChIKey of 3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is BMJYGKXJDFPJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-12(4-2-3-10)8(13)6-5-7(9(14)15)16-11-6/h5H,2,4H2,1H3,(H,14,15).
What are the key properties of 3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid?
3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 223.19 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107369125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).