3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid

C11H9N3O3 — CID 114570420

IUPAC3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc[nH]c2=O)c1
InChIInChI=1S/C11H9N3O3/c15-10-9(12-4-5-13-10)14-8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,14)(H,13,15)(H,16,17)
InChIKeyPQHYCAMAISADKO-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.21
Rot. Bonds3

About 3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid

3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid (PubChem CID 114570420) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid
PubChem CID114570420
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncc[nH]c2=O)c1
InChIInChI=1S/C11H9N3O3/c15-10-9(12-4-5-13-10)14-8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,14)(H,13,15)(H,16,17)
InChIKeyPQHYCAMAISADKO-UHFFFAOYSA-N
XLogP1.21
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid?
The IUPAC name of 3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid (CID 114570420) is 3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid?
The canonical SMILES for 3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ncc[nH]c2=O)c1.
What is the InChIKey of 3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid?
The InChIKey is PQHYCAMAISADKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c15-10-9(12-4-5-13-10)14-8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid?
3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid has a molecular weight of 231.21 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-1H-pyrazin-3-yl)amino]benzoic acid is sourced from PubChem (CID 114570420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).