4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid

C10H13N3O4 — CID 66117906

IUPAC4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid
SMILESCN1C(=O)COC(C(=O)O)C1c1cncn1C
InChIInChI=1S/C10H13N3O4/c1-12-5-11-3-6(12)8-9(10(15)16)17-4-7(14)13(8)2/h3,5,8-9H,4H2,1-2H3,(H,15,16)
InChIKeyXQUVQCHYMZKDTK-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.60
Rot. Bonds2

About 4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid

4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid (PubChem CID 66117906) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid
PubChem CID66117906
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid
SMILESCN1C(=O)COC(C(=O)O)C1c1cncn1C
InChIInChI=1S/C10H13N3O4/c1-12-5-11-3-6(12)8-9(10(15)16)17-4-7(14)13(8)2/h3,5,8-9H,4H2,1-2H3,(H,15,16)
InChIKeyXQUVQCHYMZKDTK-UHFFFAOYSA-N
XLogP-0.60
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid?
The IUPAC name of 4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid (CID 66117906) is 4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid is CN1C(=O)COC(C(=O)O)C1c1cncn1C.
What is the InChIKey of 4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid?
The InChIKey is XQUVQCHYMZKDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-12-5-11-3-6(12)8-9(10(15)16)17-4-7(14)13(8)2/h3,5,8-9H,4H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid?
4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid is sourced from PubChem (CID 66117906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).