5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid

C7H8N2O3 — CID 45024455

IUPAC5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid
SMILESCC1=NC(=O)C(C(=O)O)N=C1C
InChIInChI=1S/C7H8N2O3/c1-3-4(2)9-6(10)5(8-3)7(11)12/h5H,1-2H3,(H,11,12)
InChIKeyLYGCQYOAWMQOEA-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.10
Rot. Bonds1

About 5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid

5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid (PubChem CID 45024455) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid
PubChem CID45024455
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid
SMILESCC1=NC(=O)C(C(=O)O)N=C1C
InChIInChI=1S/C7H8N2O3/c1-3-4(2)9-6(10)5(8-3)7(11)12/h5H,1-2H3,(H,11,12)
InChIKeyLYGCQYOAWMQOEA-UHFFFAOYSA-N
XLogP-0.10
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid (CID 45024455) is 5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid is CC1=NC(=O)C(C(=O)O)N=C1C.
What is the InChIKey of 5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid?
The InChIKey is LYGCQYOAWMQOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-3-4(2)9-6(10)5(8-3)7(11)12/h5H,1-2H3,(H,11,12).
What are the key properties of 5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid?
5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid has a molecular weight of 168.15 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-oxo-2H-pyrazine-2-carboxylic acid is sourced from PubChem (CID 45024455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).