2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid

C13H10N4O4 — CID 135771892

IUPAC2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid
SMILESO=C(N/C=N/c1ccc(C(=O)O)c(O)c1)c1cnccn1
InChIInChI=1S/C13H10N4O4/c18-11-5-8(1-2-9(11)13(20)21)16-7-17-12(19)10-6-14-3-4-15-10/h1-7,18H,(H,20,21)(H,16,17,19)
InChIKeyOLTOCCMXWOCMPM-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.97
Rot. Bonds4

About 2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid

2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid (PubChem CID 135771892) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid
PubChem CID135771892
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid
SMILESO=C(N/C=N/c1ccc(C(=O)O)c(O)c1)c1cnccn1
InChIInChI=1S/C13H10N4O4/c18-11-5-8(1-2-9(11)13(20)21)16-7-17-12(19)10-6-14-3-4-15-10/h1-7,18H,(H,20,21)(H,16,17,19)
InChIKeyOLTOCCMXWOCMPM-UHFFFAOYSA-N
XLogP0.97
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid (CID 135771892) is 2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid is O=C(N/C=N/c1ccc(C(=O)O)c(O)c1)c1cnccn1.
What is the InChIKey of 2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid?
The InChIKey is OLTOCCMXWOCMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c18-11-5-8(1-2-9(11)13(20)21)16-7-17-12(19)10-6-14-3-4-15-10/h1-7,18H,(H,20,21)(H,16,17,19).
What are the key properties of 2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid?
2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid has a molecular weight of 286.25 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(pyrazine-2-carbonylamino)methylideneamino]benzoic acid is sourced from PubChem (CID 135771892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).