2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene

C9H9N2Se+ — CID 59096505

IUPAC2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene
SMILESC1=CN2CC1=CC1=CC=[N+](C1)[Se]2
InChIInChI=1S/C9H9N2Se/c1-3-10-6-8(1)5-9-2-4-11(7-9)12-10/h1-5H,6-7H2/q+1
InChIKeyJRAPJCDLRADIJC-UHFFFAOYSA-N
MW224.15 g/mol
LogP0.31
Rot. Bonds

About 2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene

2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene (PubChem CID 59096505) has the molecular formula C9H9N2Se+ and a molecular weight of 224.15 g/mol. Its IUPAC name is 2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene.

Molecular Properties

Compound Name2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene
PubChem CID59096505
Molecular FormulaC9H9N2Se+
Molecular Weight224.15 g/mol
Exact Mass224.99
IUPAC Name2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene
SMILESC1=CN2CC1=CC1=CC=[N+](C1)[Se]2
InChIInChI=1S/C9H9N2Se/c1-3-10-6-8(1)5-9-2-4-11(7-9)12-10/h1-5H,6-7H2/q+1
InChIKeyJRAPJCDLRADIJC-UHFFFAOYSA-N
XLogP0.31
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene?
The IUPAC name of 2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene (CID 59096505) is 2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene.
What is the SMILES notation for 2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene?
The canonical SMILES for 2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene is C1=CN2CC1=CC1=CC=[N+](C1)[Se]2.
What is the InChIKey of 2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene?
The InChIKey is JRAPJCDLRADIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2Se/c1-3-10-6-8(1)5-9-2-4-11(7-9)12-10/h1-5H,6-7H2/q+1.
What are the key properties of 2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene?
2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene has a molecular weight of 224.15 g/mol, XLogP of 0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene is sourced from PubChem (CID 59096505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).