3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid

C11H16N2O4 — CID 106450331

IUPAC3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid
SMILESCC(C)COCCOc1nccnc1C(=O)O
InChIInChI=1S/C11H16N2O4/c1-8(2)7-16-5-6-17-10-9(11(14)15)12-3-4-13-10/h3-4,8H,5-7H2,1-2H3,(H,14,15)
InChIKeyNTJHXSAEGAVGSR-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.23
Rot. Bonds7

About 3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid

3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid (PubChem CID 106450331) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid
PubChem CID106450331
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid
SMILESCC(C)COCCOc1nccnc1C(=O)O
InChIInChI=1S/C11H16N2O4/c1-8(2)7-16-5-6-17-10-9(11(14)15)12-3-4-13-10/h3-4,8H,5-7H2,1-2H3,(H,14,15)
InChIKeyNTJHXSAEGAVGSR-UHFFFAOYSA-N
XLogP1.23
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid (CID 106450331) is 3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid is CC(C)COCCOc1nccnc1C(=O)O.
What is the InChIKey of 3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid?
The InChIKey is NTJHXSAEGAVGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8(2)7-16-5-6-17-10-9(11(14)15)12-3-4-13-10/h3-4,8H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid?
3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylpropoxy)ethoxy]pyrazine-2-carboxylic acid is sourced from PubChem (CID 106450331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).