3-diazo-6-fluorocyclohexa-1,4-diene

C6H5FN2 — CID 19748480

IUPAC3-diazo-6-fluorocyclohexa-1,4-diene
SMILES[N-]=[N+]=C1C=CC(F)C=C1
InChIInChI=1S/C6H5FN2/c7-5-1-3-6(9-8)4-2-5/h1-5H
InChIKeyYUVHZJNNEOMXAP-UHFFFAOYSA-N
MW124.12 g/mol
LogP1.12
Rot. Bonds

About 3-diazo-6-fluorocyclohexa-1,4-diene

3-diazo-6-fluorocyclohexa-1,4-diene (PubChem CID 19748480) has the molecular formula C6H5FN2 and a molecular weight of 124.12 g/mol. Its IUPAC name is 3-diazo-6-fluorocyclohexa-1,4-diene.

Molecular Properties

Compound Name3-diazo-6-fluorocyclohexa-1,4-diene
PubChem CID19748480
Molecular FormulaC6H5FN2
Molecular Weight124.12 g/mol
Exact Mass124.04
IUPAC Name3-diazo-6-fluorocyclohexa-1,4-diene
SMILES[N-]=[N+]=C1C=CC(F)C=C1
InChIInChI=1S/C6H5FN2/c7-5-1-3-6(9-8)4-2-5/h1-5H
InChIKeyYUVHZJNNEOMXAP-UHFFFAOYSA-N
XLogP1.12
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.12
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diazo-6-fluorocyclohexa-1,4-diene?
The IUPAC name of 3-diazo-6-fluorocyclohexa-1,4-diene (CID 19748480) is 3-diazo-6-fluorocyclohexa-1,4-diene.
What is the SMILES notation for 3-diazo-6-fluorocyclohexa-1,4-diene?
The canonical SMILES for 3-diazo-6-fluorocyclohexa-1,4-diene is [N-]=[N+]=C1C=CC(F)C=C1.
What is the InChIKey of 3-diazo-6-fluorocyclohexa-1,4-diene?
The InChIKey is YUVHZJNNEOMXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FN2/c7-5-1-3-6(9-8)4-2-5/h1-5H.
What are the key properties of 3-diazo-6-fluorocyclohexa-1,4-diene?
3-diazo-6-fluorocyclohexa-1,4-diene has a molecular weight of 124.12 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-6-fluorocyclohexa-1,4-diene is sourced from PubChem (CID 19748480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).