5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene

C7H6ClN3 — CID 141360908

IUPAC5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene
SMILES[N-]=[N+]=NC=C1C=CC=C(Cl)C1
InChIInChI=1S/C7H6ClN3/c8-7-3-1-2-6(4-7)5-10-11-9/h1-3,5H,4H2
InChIKeyHIQMKDXGPNGGDV-UHFFFAOYSA-N
MW167.60 g/mol
LogP3.26
Rot. Bonds1

About 5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene

5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene (PubChem CID 141360908) has the molecular formula C7H6ClN3 and a molecular weight of 167.60 g/mol. Its IUPAC name is 5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene
PubChem CID141360908
Molecular FormulaC7H6ClN3
Molecular Weight167.60 g/mol
Exact Mass167.03
IUPAC Name5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene
SMILES[N-]=[N+]=NC=C1C=CC=C(Cl)C1
InChIInChI=1S/C7H6ClN3/c8-7-3-1-2-6(4-7)5-10-11-9/h1-3,5H,4H2
InChIKeyHIQMKDXGPNGGDV-UHFFFAOYSA-N
XLogP3.26
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.60
LogP ≤ 53.26
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'}

Analyze 5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene?
The IUPAC name of 5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene (CID 141360908) is 5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene.
What is the SMILES notation for 5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene?
The canonical SMILES for 5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene is [N-]=[N+]=NC=C1C=CC=C(Cl)C1.
What is the InChIKey of 5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene?
The InChIKey is HIQMKDXGPNGGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3/c8-7-3-1-2-6(4-7)5-10-11-9/h1-3,5H,4H2.
What are the key properties of 5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene?
5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene has a molecular weight of 167.60 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethylidene)-1-chlorocyclohexa-1,3-diene is sourced from PubChem (CID 141360908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).