5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene

C9H9FN2 — CID 174437567

IUPAC5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC=C(CC=CF)C1
InChIInChI=1S/C9H9FN2/c10-6-2-4-8-3-1-5-9(7-8)12-11/h1-3,5-6H,4,7H2
InChIKeyIRBVUCPLIPXFGT-UHFFFAOYSA-N
MW164.18 g/mol
LogP2.42
Rot. Bonds2

About 5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene

5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene (PubChem CID 174437567) has the molecular formula C9H9FN2 and a molecular weight of 164.18 g/mol. Its IUPAC name is 5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene
PubChem CID174437567
Molecular FormulaC9H9FN2
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC=C(CC=CF)C1
InChIInChI=1S/C9H9FN2/c10-6-2-4-8-3-1-5-9(7-8)12-11/h1-3,5-6H,4,7H2
InChIKeyIRBVUCPLIPXFGT-UHFFFAOYSA-N
XLogP2.42
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 52.42
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'}

Analyze 5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-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-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene?
The IUPAC name of 5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene (CID 174437567) is 5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene is [N-]=[N+]=C1C=CC=C(CC=CF)C1.
What is the InChIKey of 5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene?
The InChIKey is IRBVUCPLIPXFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2/c10-6-2-4-8-3-1-5-9(7-8)12-11/h1-3,5-6H,4,7H2.
What are the key properties of 5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene?
5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene has a molecular weight of 164.18 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-1-(3-fluoroprop-2-enyl)cyclohexa-1,3-diene is sourced from PubChem (CID 174437567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).