4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene

C9H7N3O2 — CID 87658732

IUPAC4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene
SMILESO=[N+]([O-])C1Cc2c1ccn1ccnc21
InChIInChI=1S/C9H7N3O2/c13-12(14)8-5-7-6(8)1-3-11-4-2-10-9(7)11/h1-4,8H,5H2
InChIKeyMYCKAUQPXPVKTJ-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.21
Rot. Bonds1

About 4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene

4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene (PubChem CID 87658732) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene.

Molecular Properties

Compound Name4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene
PubChem CID87658732
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene
SMILESO=[N+]([O-])C1Cc2c1ccn1ccnc21
InChIInChI=1S/C9H7N3O2/c13-12(14)8-5-7-6(8)1-3-11-4-2-10-9(7)11/h1-4,8H,5H2
InChIKeyMYCKAUQPXPVKTJ-UHFFFAOYSA-N
XLogP1.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene 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 4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene?
The IUPAC name of 4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene (CID 87658732) is 4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene.
What is the SMILES notation for 4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene?
The canonical SMILES for 4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene is O=[N+]([O-])C1Cc2c1ccn1ccnc21.
What is the InChIKey of 4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene?
The InChIKey is MYCKAUQPXPVKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-12(14)8-5-7-6(8)1-3-11-4-2-10-9(7)11/h1-4,8H,5H2.
What are the key properties of 4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene?
4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene has a molecular weight of 189.17 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-8,11-diazatricyclo[6.3.0.02,5]undeca-1(11),2(5),6,9-tetraene is sourced from PubChem (CID 87658732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).