1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide

C8H11N3O3 — CID 21329347

IUPAC1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide
SMILESCC(=O)N1C=CC=C(C(=O)[NH+](N)[O-])C1
InChIInChI=1S/C8H11N3O3/c1-6(12)10-4-2-3-7(5-10)8(13)11(9)14/h2-4,11H,5,9H2,1H3
InChIKeyQUZLUGLTDKOBML-UHFFFAOYSA-N
MW197.19 g/mol
LogP-1.93
Rot. Bonds1

About 1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide

1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide (PubChem CID 21329347) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide.

Molecular Properties

Compound Name1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide
PubChem CID21329347
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide
SMILESCC(=O)N1C=CC=C(C(=O)[NH+](N)[O-])C1
InChIInChI=1S/C8H11N3O3/c1-6(12)10-4-2-3-7(5-10)8(13)11(9)14/h2-4,11H,5,9H2,1H3
InChIKeyQUZLUGLTDKOBML-UHFFFAOYSA-N
XLogP-1.93
TPSA90.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide?
The IUPAC name of 1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide (CID 21329347) is 1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide.
What is the SMILES notation for 1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide?
The canonical SMILES for 1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide is CC(=O)N1C=CC=C(C(=O)[NH+](N)[O-])C1.
What is the InChIKey of 1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide?
The InChIKey is QUZLUGLTDKOBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6(12)10-4-2-3-7(5-10)8(13)11(9)14/h2-4,11H,5,9H2,1H3.
What are the key properties of 1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide?
1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide has a molecular weight of 197.19 g/mol, XLogP of -1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-2H-pyridin-3-yl)-N-amino-1-oxomethanamine oxide is sourced from PubChem (CID 21329347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).