5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene

C7H5Cl2N3 — CID 141360914

IUPAC5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene
SMILES[N-]=[N+]=NC=C1C=CC(Cl)=C(Cl)C1
InChIInChI=1S/C7H5Cl2N3/c8-6-2-1-5(3-7(6)9)4-11-12-10/h1-2,4H,3H2
InChIKeyOYJIGKMXPUNOQL-UHFFFAOYSA-N
MW202.04 g/mol
LogP3.83
Rot. Bonds1

About 5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene

5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene (PubChem CID 141360914) has the molecular formula C7H5Cl2N3 and a molecular weight of 202.04 g/mol. Its IUPAC name is 5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene
PubChem CID141360914
Molecular FormulaC7H5Cl2N3
Molecular Weight202.04 g/mol
Exact Mass200.99
IUPAC Name5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene
SMILES[N-]=[N+]=NC=C1C=CC(Cl)=C(Cl)C1
InChIInChI=1S/C7H5Cl2N3/c8-6-2-1-5(3-7(6)9)4-11-12-10/h1-2,4H,3H2
InChIKeyOYJIGKMXPUNOQL-UHFFFAOYSA-N
XLogP3.83
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.04
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene?
The IUPAC name of 5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene (CID 141360914) is 5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene.
What is the SMILES notation for 5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene?
The canonical SMILES for 5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene is [N-]=[N+]=NC=C1C=CC(Cl)=C(Cl)C1.
What is the InChIKey of 5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene?
The InChIKey is OYJIGKMXPUNOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2N3/c8-6-2-1-5(3-7(6)9)4-11-12-10/h1-2,4H,3H2.
What are the key properties of 5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene?
5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene has a molecular weight of 202.04 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethylidene)-1,2-dichlorocyclohexa-1,3-diene is sourced from PubChem (CID 141360914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).