5-azido-5-ethenylcyclohexa-1,3-diene

C8H9N3 — CID 19784093

IUPAC5-azido-5-ethenylcyclohexa-1,3-diene
SMILESC=CC1(N=[N+]=[N-])C=CC=CC1
InChIInChI=1S/C8H9N3/c1-2-8(10-11-9)6-4-3-5-7-8/h2-6H,1,7H2
InChIKeyRLFSDDJVTKEUBW-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.74
Rot. Bonds2

About 5-azido-5-ethenylcyclohexa-1,3-diene

5-azido-5-ethenylcyclohexa-1,3-diene (PubChem CID 19784093) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 5-azido-5-ethenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-azido-5-ethenylcyclohexa-1,3-diene
PubChem CID19784093
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name5-azido-5-ethenylcyclohexa-1,3-diene
SMILESC=CC1(N=[N+]=[N-])C=CC=CC1
InChIInChI=1S/C8H9N3/c1-2-8(10-11-9)6-4-3-5-7-8/h2-6H,1,7H2
InChIKeyRLFSDDJVTKEUBW-UHFFFAOYSA-N
XLogP2.74
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'isolated_alkene', '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-azido-5-ethenylcyclohexa-1,3-diene?
The IUPAC name of 5-azido-5-ethenylcyclohexa-1,3-diene (CID 19784093) is 5-azido-5-ethenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-azido-5-ethenylcyclohexa-1,3-diene?
The canonical SMILES for 5-azido-5-ethenylcyclohexa-1,3-diene is C=CC1(N=[N+]=[N-])C=CC=CC1.
What is the InChIKey of 5-azido-5-ethenylcyclohexa-1,3-diene?
The InChIKey is RLFSDDJVTKEUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-2-8(10-11-9)6-4-3-5-7-8/h2-6H,1,7H2.
What are the key properties of 5-azido-5-ethenylcyclohexa-1,3-diene?
5-azido-5-ethenylcyclohexa-1,3-diene has a molecular weight of 147.18 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-5-ethenylcyclohexa-1,3-diene is sourced from PubChem (CID 19784093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).