5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene

C7H6ClN3 — CID 141360899

IUPAC5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene
SMILES[N-]=[N+]=NC=C1C=CC=CC1Cl
InChIInChI=1S/C7H6ClN3/c8-7-4-2-1-3-6(7)5-10-11-9/h1-5,7H
InChIKeyGGKHZTBGMXRVJC-UHFFFAOYSA-N
MW167.60 g/mol
LogP2.91
Rot. Bonds1

About 5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene

5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene (PubChem CID 141360899) has the molecular formula C7H6ClN3 and a molecular weight of 167.60 g/mol. Its IUPAC name is 5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene
PubChem CID141360899
Molecular FormulaC7H6ClN3
Molecular Weight167.60 g/mol
Exact Mass167.03
IUPAC Name5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene
SMILES[N-]=[N+]=NC=C1C=CC=CC1Cl
InChIInChI=1S/C7H6ClN3/c8-7-4-2-1-3-6(7)5-10-11-9/h1-5,7H
InChIKeyGGKHZTBGMXRVJC-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of 5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene?
The IUPAC name of 5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene (CID 141360899) is 5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene.
What is the SMILES notation for 5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene?
The canonical SMILES for 5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene is [N-]=[N+]=NC=C1C=CC=CC1Cl.
What is the InChIKey of 5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene?
The InChIKey is GGKHZTBGMXRVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3/c8-7-4-2-1-3-6(7)5-10-11-9/h1-5,7H.
What are the key properties of 5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene?
5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene has a molecular weight of 167.60 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethylidene)-6-chlorocyclohexa-1,3-diene is sourced from PubChem (CID 141360899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).