3-methylpyrazine-2-carboxylic acid

C6H6N2O2 — CID 13153468

IUPAC3-methylpyrazine-2-carboxylic acid
SMILESCc1nccnc1C(=O)O
InChIInChI=1S/C6H6N2O2/c1-4-5(6(9)10)8-3-2-7-4/h2-3H,1H3,(H,9,10)
InChIKeyDEDJQZNLAXYJBT-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.48
Rot. Bonds1

About 3-methylpyrazine-2-carboxylic acid

3-methylpyrazine-2-carboxylic acid (PubChem CID 13153468) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 3-methylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-methylpyrazine-2-carboxylic acid
PubChem CID13153468
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name3-methylpyrazine-2-carboxylic acid
SMILESCc1nccnc1C(=O)O
InChIInChI=1S/C6H6N2O2/c1-4-5(6(9)10)8-3-2-7-4/h2-3H,1H3,(H,9,10)
InChIKeyDEDJQZNLAXYJBT-UHFFFAOYSA-N
XLogP0.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylpyrazine-2-carboxylic acid?
The IUPAC name of 3-methylpyrazine-2-carboxylic acid (CID 13153468) is 3-methylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-methylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-methylpyrazine-2-carboxylic acid is Cc1nccnc1C(=O)O.
What is the InChIKey of 3-methylpyrazine-2-carboxylic acid?
The InChIKey is DEDJQZNLAXYJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-4-5(6(9)10)8-3-2-7-4/h2-3H,1H3,(H,9,10).
What are the key properties of 3-methylpyrazine-2-carboxylic acid?
3-methylpyrazine-2-carboxylic acid has a molecular weight of 138.13 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpyrazine-2-carboxylic acid is sourced from PubChem (CID 13153468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).