bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium

C6H6N3+ — CID 146295504

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium
SMILESN=[N+]=N.c1cc2ccc1-2
InChIInChI=1S/C6H4.H2N3/c1-2-6-4-3-5(1)6;1-3-2/h1-4H;1-2H/q;+1
InChIKeyDROORVPTSZCNDP-UHFFFAOYSA-N
MW120.13 g/mol
LogP1.78
Rot. Bonds

About bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium

bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium (PubChem CID 146295504) has the molecular formula C6H6N3+ and a molecular weight of 120.13 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium
PubChem CID146295504
Molecular FormulaC6H6N3+
Molecular Weight120.13 g/mol
Exact Mass120.06
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium
SMILESN=[N+]=N.c1cc2ccc1-2
InChIInChI=1S/C6H4.H2N3/c1-2-6-4-3-5(1)6;1-3-2/h1-4H;1-2H/q;+1
InChIKeyDROORVPTSZCNDP-UHFFFAOYSA-N
XLogP1.78
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium (CID 146295504) is bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium is N=[N+]=N.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium?
The InChIKey is DROORVPTSZCNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.H2N3/c1-2-6-4-3-5(1)6;1-3-2/h1-4H;1-2H/q;+1.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium?
bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium has a molecular weight of 120.13 g/mol, XLogP of 1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;diiminoazanium is sourced from PubChem (CID 146295504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).