1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone

C13H12N4O — CID 59404399

IUPAC1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone
SMILES[N-]=[N+]=NCC(=O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C13H12N4O/c14-16-15-7-12(18)11-8-17-6-2-4-9-3-1-5-10(11)13(9)17/h1,3,5,8H,2,4,6-7H2
InChIKeyQBQDVKBNARHEBE-UHFFFAOYSA-N
MW240.27 g/mol
LogP3.08
Rot. Bonds3

About 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone

1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone (PubChem CID 59404399) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone.

Molecular Properties

Compound Name1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone
PubChem CID59404399
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone
SMILES[N-]=[N+]=NCC(=O)c1cn2c3c(cccc13)CCC2
InChIInChI=1S/C13H12N4O/c14-16-15-7-12(18)11-8-17-6-2-4-9-3-1-5-10(11)13(9)17/h1,3,5,8H,2,4,6-7H2
InChIKeyQBQDVKBNARHEBE-UHFFFAOYSA-N
XLogP3.08
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 53.08
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 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone?
The IUPAC name of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone (CID 59404399) is 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone.
What is the SMILES notation for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone?
The canonical SMILES for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone is [N-]=[N+]=NCC(=O)c1cn2c3c(cccc13)CCC2.
What is the InChIKey of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone?
The InChIKey is QBQDVKBNARHEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-16-15-7-12(18)11-8-17-6-2-4-9-3-1-5-10(11)13(9)17/h1,3,5,8H,2,4,6-7H2.
What are the key properties of 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone?
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone has a molecular weight of 240.27 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-azidoethanone is sourced from PubChem (CID 59404399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).