2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid

C8H7N3O3 — CID 107974655

IUPAC2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid
SMILESCn1cnc(-c2nc(C(=O)O)co2)c1
InChIInChI=1S/C8H7N3O3/c1-11-2-5(9-4-11)7-10-6(3-14-7)8(12)13/h2-4H,1H3,(H,12,13)
InChIKeyXNZROIJNYCYPOI-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.77
Rot. Bonds2

About 2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid

2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 107974655) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID107974655
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Name2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid
SMILESCn1cnc(-c2nc(C(=O)O)co2)c1
InChIInChI=1S/C8H7N3O3/c1-11-2-5(9-4-11)7-10-6(3-14-7)8(12)13/h2-4H,1H3,(H,12,13)
InChIKeyXNZROIJNYCYPOI-UHFFFAOYSA-N
XLogP0.77
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid (CID 107974655) is 2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid is Cn1cnc(-c2nc(C(=O)O)co2)c1.
What is the InChIKey of 2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is XNZROIJNYCYPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c1-11-2-5(9-4-11)7-10-6(3-14-7)8(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid?
2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 193.16 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 107974655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).