3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid

C12H9N3O5 — CID 136904575

IUPAC3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid
SMILESO=C(Nc1nccnc1C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H9N3O5/c16-7-2-1-6(5-8(7)17)11(18)15-10-9(12(19)20)13-3-4-14-10/h1-5,16-17H,(H,19,20)(H,14,15,18)
InChIKeyZPEJWQDZUOHVHX-UHFFFAOYSA-N
MW275.22 g/mol
LogP0.84
Rot. Bonds3

About 3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid

3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid (PubChem CID 136904575) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid
PubChem CID136904575
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid
SMILESO=C(Nc1nccnc1C(=O)O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H9N3O5/c16-7-2-1-6(5-8(7)17)11(18)15-10-9(12(19)20)13-3-4-14-10/h1-5,16-17H,(H,19,20)(H,14,15,18)
InChIKeyZPEJWQDZUOHVHX-UHFFFAOYSA-N
XLogP0.84
TPSA132.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(3-hydroxy-4-methoxybenzoyl)amino]pyrazine-2-carboxylic acid
CID 79737285
3-(2H-benzotriazole-5-carbonylamino)pyrazine-2-carboxylic acid
CID 63262203
3-[(3-bromo-4-fluorobenzoyl)amino]pyrazine-2-carboxylic acid
CID 107949162
3-[(2-hydroxy-5-methoxybenzoyl)amino]pyrazine-2-carboxylic acid
CID 63262198
3-[(4-ethylbenzoyl)amino]pyrazine-2-carboxylic acid
CID 63262061
3-[(4-propan-2-ylbenzoyl)amino]pyrazine-2-carboxylic acid
CID 63262062
3-[(3,4,5-trifluorobenzoyl)amino]pyrazine-2-carboxylic acid
CID 63262348
3-[(2-hydroxy-4-methoxybenzoyl)amino]pyrazine-2-carboxylic acid
CID 63262187
3-[(3-bromo-5-fluorobenzoyl)amino]pyrazine-2-carboxylic acid
CID 63262243
3-acetamidopyrazine-2-carboxylic acid
CID 10511603
3-[(3-bromopyridine-2-carbonyl)amino]pyrazine-2-carboxylic acid
CID 107517103
3-(thieno[3,2-b]thiophene-5-carbonylamino)pyrazine-2-carboxylic acid
CID 80733671

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid (CID 136904575) is 3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid is O=C(Nc1nccnc1C(=O)O)c1ccc(O)c(O)c1.
What is the InChIKey of 3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid?
The InChIKey is ZPEJWQDZUOHVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c16-7-2-1-6(5-8(7)17)11(18)15-10-9(12(19)20)13-3-4-14-10/h1-5,16-17H,(H,19,20)(H,14,15,18).
What are the key properties of 3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid?
3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid has a molecular weight of 275.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydroxybenzoyl)amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 136904575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).