6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate

C11H11N2O5S- — CID 132607626

IUPAC6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate
SMILESO=C1NCC([O-])=NC1Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H12N2O5S/c14-10-6-12-11(15)9(13-10)5-7-1-3-8(4-2-7)19(16,17)18/h1-4,9H,5-6H2,(H,12,15)(H,13,14)(H,16,17,18)/p-1
InChIKeyFYIXKVJDXACURM-UHFFFAOYSA-M
MW283.28 g/mol
LogP-1.27
Rot. Bonds3

About 6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate

6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate (PubChem CID 132607626) has the molecular formula C11H11N2O5S- and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate.

Molecular Properties

Compound Name6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate
PubChem CID132607626
Molecular FormulaC11H11N2O5S-
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate
SMILESO=C1NCC([O-])=NC1Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H12N2O5S/c14-10-6-12-11(15)9(13-10)5-7-1-3-8(4-2-7)19(16,17)18/h1-4,9H,5-6H2,(H,12,15)(H,13,14)(H,16,17,18)/p-1
InChIKeyFYIXKVJDXACURM-UHFFFAOYSA-M
XLogP-1.27
TPSA118.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate?
The IUPAC name of 6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate (CID 132607626) is 6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate.
What is the SMILES notation for 6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate?
The canonical SMILES for 6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate is O=C1NCC([O-])=NC1Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate?
The InChIKey is FYIXKVJDXACURM-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N2O5S/c14-10-6-12-11(15)9(13-10)5-7-1-3-8(4-2-7)19(16,17)18/h1-4,9H,5-6H2,(H,12,15)(H,13,14)(H,16,17,18)/p-1.
What are the key properties of 6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate?
6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate has a molecular weight of 283.28 g/mol, XLogP of -1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5-[(4-sulfophenyl)methyl]-2,5-dihydro-1H-pyrazin-3-olate is sourced from PubChem (CID 132607626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).