1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile

C9H8N4O3 — CID 10846555

IUPAC1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile
SMILESN#CC1=NOC(C#N)([N+](=O)[O-])C12CCCC2
InChIInChI=1S/C9H8N4O3/c10-5-7-8(3-1-2-4-8)9(6-11,13(14)15)16-12-7/h1-4H2
InChIKeyKNXWUYPDATZCRD-UHFFFAOYSA-N
MW220.19 g/mol
LogP0.95
Rot. Bonds1

About 1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile

1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile (PubChem CID 10846555) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile.

Molecular Properties

Compound Name1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile
PubChem CID10846555
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile
SMILESN#CC1=NOC(C#N)([N+](=O)[O-])C12CCCC2
InChIInChI=1S/C9H8N4O3/c10-5-7-8(3-1-2-4-8)9(6-11,13(14)15)16-12-7/h1-4H2
InChIKeyKNXWUYPDATZCRD-UHFFFAOYSA-N
XLogP0.95
TPSA112.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile?
The IUPAC name of 1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile (CID 10846555) is 1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile.
What is the SMILES notation for 1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile?
The canonical SMILES for 1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile is N#CC1=NOC(C#N)([N+](=O)[O-])C12CCCC2.
What is the InChIKey of 1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile?
The InChIKey is KNXWUYPDATZCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c10-5-7-8(3-1-2-4-8)9(6-11,13(14)15)16-12-7/h1-4H2.
What are the key properties of 1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile?
1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile has a molecular weight of 220.19 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-oxa-3-azaspiro[4.4]non-3-ene-1,4-dicarbonitrile is sourced from PubChem (CID 10846555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).