5,5-diazidocyclohexa-1,3-diene

C6H6N6 — CID 140974848

IUPAC5,5-diazidocyclohexa-1,3-diene
SMILES[N-]=[N+]=NC1(N=[N+]=[N-])C=CC=CC1
InChIInChI=1S/C6H6N6/c7-11-9-6(10-12-8)4-2-1-3-5-6/h1-4H,5H2
InChIKeyUKILDVZIINXWEW-UHFFFAOYSA-N
MW162.16 g/mol
LogP2.82
Rot. Bonds2

About 5,5-diazidocyclohexa-1,3-diene

5,5-diazidocyclohexa-1,3-diene (PubChem CID 140974848) has the molecular formula C6H6N6 and a molecular weight of 162.16 g/mol. Its IUPAC name is 5,5-diazidocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,5-diazidocyclohexa-1,3-diene
PubChem CID140974848
Molecular FormulaC6H6N6
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Name5,5-diazidocyclohexa-1,3-diene
SMILES[N-]=[N+]=NC1(N=[N+]=[N-])C=CC=CC1
InChIInChI=1S/C6H6N6/c7-11-9-6(10-12-8)4-2-1-3-5-6/h1-4H,5H2
InChIKeyUKILDVZIINXWEW-UHFFFAOYSA-N
XLogP2.82
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-Azidocyclohexa-1,3-diene
CID 19353050
1-Azidocyclohexa-2,4-dien-1-amine
CID 152624506
5,5-Diazido-2-methylcyclohexa-1,3-diene
CID 154165115
3,3-Diazidocyclohexa-1,4-diene
CID 21713374

Frequently Asked Questions

What is the IUPAC name of 5,5-diazidocyclohexa-1,3-diene?
The IUPAC name of 5,5-diazidocyclohexa-1,3-diene (CID 140974848) is 5,5-diazidocyclohexa-1,3-diene.
What is the SMILES notation for 5,5-diazidocyclohexa-1,3-diene?
The canonical SMILES for 5,5-diazidocyclohexa-1,3-diene is [N-]=[N+]=NC1(N=[N+]=[N-])C=CC=CC1.
What is the InChIKey of 5,5-diazidocyclohexa-1,3-diene?
The InChIKey is UKILDVZIINXWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6/c7-11-9-6(10-12-8)4-2-1-3-5-6/h1-4H,5H2.
What are the key properties of 5,5-diazidocyclohexa-1,3-diene?
5,5-diazidocyclohexa-1,3-diene has a molecular weight of 162.16 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diazidocyclohexa-1,3-diene is sourced from PubChem (CID 140974848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).