3-(octanoylamino)pyrazine-2-carboxylic acid

C13H19N3O3 — CID 55169374

IUPAC3-(octanoylamino)pyrazine-2-carboxylic acid
SMILESCCCCCCCC(=O)Nc1nccnc1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-2-3-4-5-6-7-10(17)16-12-11(13(18)19)14-8-9-15-12/h8-9H,2-7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyKPQXEYASVMOYHJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.47
Rot. Bonds8

About 3-(octanoylamino)pyrazine-2-carboxylic acid

3-(octanoylamino)pyrazine-2-carboxylic acid (PubChem CID 55169374) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(octanoylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(octanoylamino)pyrazine-2-carboxylic acid
PubChem CID55169374
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-(octanoylamino)pyrazine-2-carboxylic acid
SMILESCCCCCCCC(=O)Nc1nccnc1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-2-3-4-5-6-7-10(17)16-12-11(13(18)19)14-8-9-15-12/h8-9H,2-7H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyKPQXEYASVMOYHJ-UHFFFAOYSA-N
XLogP2.47
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(octanoylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(octanoylamino)pyrazine-2-carboxylic acid (CID 55169374) is 3-(octanoylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(octanoylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(octanoylamino)pyrazine-2-carboxylic acid is CCCCCCCC(=O)Nc1nccnc1C(=O)O.
What is the InChIKey of 3-(octanoylamino)pyrazine-2-carboxylic acid?
The InChIKey is KPQXEYASVMOYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-3-4-5-6-7-10(17)16-12-11(13(18)19)14-8-9-15-12/h8-9H,2-7H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-(octanoylamino)pyrazine-2-carboxylic acid?
3-(octanoylamino)pyrazine-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octanoylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 55169374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).