5-diazocyclohexa-1,3-diene

C6H6N2 — CID 18624439

IUPAC5-diazocyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC=CC1
InChIInChI=1S/C6H6N2/c7-8-6-4-2-1-3-5-6/h1-4H,5H2
InChIKeyCQXXYOLFJXSRMT-UHFFFAOYSA-N
MW106.13 g/mol
LogP1.17
Rot. Bonds

About 5-diazocyclohexa-1,3-diene

5-diazocyclohexa-1,3-diene (PubChem CID 18624439) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 5-diazocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-diazocyclohexa-1,3-diene
PubChem CID18624439
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name5-diazocyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC=CC1
InChIInChI=1S/C6H6N2/c7-8-6-4-2-1-3-5-6/h1-4H,5H2
InChIKeyCQXXYOLFJXSRMT-UHFFFAOYSA-N
XLogP1.17
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazocyclohexa-1,3-diene?
The IUPAC name of 5-diazocyclohexa-1,3-diene (CID 18624439) is 5-diazocyclohexa-1,3-diene.
What is the SMILES notation for 5-diazocyclohexa-1,3-diene?
The canonical SMILES for 5-diazocyclohexa-1,3-diene is [N-]=[N+]=C1C=CC=CC1.
What is the InChIKey of 5-diazocyclohexa-1,3-diene?
The InChIKey is CQXXYOLFJXSRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c7-8-6-4-2-1-3-5-6/h1-4H,5H2.
What are the key properties of 5-diazocyclohexa-1,3-diene?
5-diazocyclohexa-1,3-diene has a molecular weight of 106.13 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazocyclohexa-1,3-diene is sourced from PubChem (CID 18624439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).