2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid

C9H12N2O4 — CID 114335330

IUPAC2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid
SMILESCC(C)n1ccnc(OCC(=O)O)c1=O
InChIInChI=1S/C9H12N2O4/c1-6(2)11-4-3-10-8(9(11)14)15-5-7(12)13/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyQFLWIEJLFLPVQS-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.29
Rot. Bonds4

About 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid

2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid (PubChem CID 114335330) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid
PubChem CID114335330
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid
SMILESCC(C)n1ccnc(OCC(=O)O)c1=O
InChIInChI=1S/C9H12N2O4/c1-6(2)11-4-3-10-8(9(11)14)15-5-7(12)13/h3-4,6H,5H2,1-2H3,(H,12,13)
InChIKeyQFLWIEJLFLPVQS-UHFFFAOYSA-N
XLogP0.29
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid?
The IUPAC name of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid (CID 114335330) is 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid?
The canonical SMILES for 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid is CC(C)n1ccnc(OCC(=O)O)c1=O.
What is the InChIKey of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid?
The InChIKey is QFLWIEJLFLPVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6(2)11-4-3-10-8(9(11)14)15-5-7(12)13/h3-4,6H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid?
2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid has a molecular weight of 212.20 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4-propan-2-ylpyrazin-2-yl)oxyacetic acid is sourced from PubChem (CID 114335330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).