9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C11H8N4O — CID 14642067

IUPAC9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILES[N-]=[N+]=Nc1cc(=O)n2c3c(cccc13)CC2
InChIInChI=1S/C11H8N4O/c12-14-13-9-6-10(16)15-5-4-7-2-1-3-8(9)11(7)15/h1-3,6H,4-5H2
InChIKeyJJIAADLGHVEBCP-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.50
Rot. Bonds1

About 9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 14642067) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID14642067
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILES[N-]=[N+]=Nc1cc(=O)n2c3c(cccc13)CC2
InChIInChI=1S/C11H8N4O/c12-14-13-9-6-10(16)15-5-4-7-2-1-3-8(9)11(7)15/h1-3,6H,4-5H2
InChIKeyJJIAADLGHVEBCP-UHFFFAOYSA-N
XLogP2.50
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 14642067) is 9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is [N-]=[N+]=Nc1cc(=O)n2c3c(cccc13)CC2.
What is the InChIKey of 9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is JJIAADLGHVEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c12-14-13-9-6-10(16)15-5-4-7-2-1-3-8(9)11(7)15/h1-3,6H,4-5H2.
What are the key properties of 9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 212.21 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azido-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 14642067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).