2-azidocyclohexa-1,3-diene

C6H7N3 — CID 19353050

IUPAC2-azidocyclohexa-1,3-diene
SMILES[N-]=[N+]=NC1=CCCC=C1
InChIInChI=1S/C6H7N3/c7-9-8-6-4-2-1-3-5-6/h2,4-5H,1,3H2
InChIKeyDTGLXKUITJLFFX-UHFFFAOYSA-N
MW121.14 g/mol
LogP2.53
Rot. Bonds1

About 2-azidocyclohexa-1,3-diene

2-azidocyclohexa-1,3-diene (PubChem CID 19353050) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 2-azidocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-azidocyclohexa-1,3-diene
PubChem CID19353050
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name2-azidocyclohexa-1,3-diene
SMILES[N-]=[N+]=NC1=CCCC=C1
InChIInChI=1S/C6H7N3/c7-9-8-6-4-2-1-3-5-6/h2,4-5H,1,3H2
InChIKeyDTGLXKUITJLFFX-UHFFFAOYSA-N
XLogP2.53
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 52.53
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Cyclopenta-1,3-diene-1-diazonium
CID 20700900
1-Azidocyclopenta-1,3-diene
CID 101547030
2-Azidocyclopenta-1,3-diene
CID 134847862
Cyclohexa-1,3-dien-1-yldiazene
CID 23218793
Di(cyclohexa-1,3-dien-1-yl)diazene
CID 54256782
2-Azido-5-methylcyclohexa-1,3-diene
CID 89363922
2-(Aminodiazenyl)cyclohexa-1,3-diene
CID 118190089
4,4-Diazidocyclohexa-1,5-dien-1-amine
CID 139650543
5,5-Diazidocyclohexa-1,3-diene
CID 140974848
3,3-Dimethyl-6-methylidenepyridazine
CID 142074095
Cyclohexa-1,5-dien-1-yldiazene
CID 142081766
1-Azidocyclohexa-1,3-diene
CID 148242389

Frequently Asked Questions

What is the IUPAC name of 2-azidocyclohexa-1,3-diene?
The IUPAC name of 2-azidocyclohexa-1,3-diene (CID 19353050) is 2-azidocyclohexa-1,3-diene.
What is the SMILES notation for 2-azidocyclohexa-1,3-diene?
The canonical SMILES for 2-azidocyclohexa-1,3-diene is [N-]=[N+]=NC1=CCCC=C1.
What is the InChIKey of 2-azidocyclohexa-1,3-diene?
The InChIKey is DTGLXKUITJLFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c7-9-8-6-4-2-1-3-5-6/h2,4-5H,1,3H2.
What are the key properties of 2-azidocyclohexa-1,3-diene?
2-azidocyclohexa-1,3-diene has a molecular weight of 121.14 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidocyclohexa-1,3-diene is sourced from PubChem (CID 19353050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).