5,6-difluoro-1-nitrocyclohexa-1,3-diene

C6H5F2NO2 — CID 143628932

IUPAC5,6-difluoro-1-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC=CC(F)C1F
InChIInChI=1S/C6H5F2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-4,6H
InChIKeyDAHIYPFEWFQFKH-UHFFFAOYSA-N
MW161.11 g/mol
LogP1.39
Rot. Bonds1

About 5,6-difluoro-1-nitrocyclohexa-1,3-diene

5,6-difluoro-1-nitrocyclohexa-1,3-diene (PubChem CID 143628932) has the molecular formula C6H5F2NO2 and a molecular weight of 161.11 g/mol. Its IUPAC name is 5,6-difluoro-1-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-difluoro-1-nitrocyclohexa-1,3-diene
PubChem CID143628932
Molecular FormulaC6H5F2NO2
Molecular Weight161.11 g/mol
Exact Mass161.03
IUPAC Name5,6-difluoro-1-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC=CC(F)C1F
InChIInChI=1S/C6H5F2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-4,6H
InChIKeyDAHIYPFEWFQFKH-UHFFFAOYSA-N
XLogP1.39
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.11
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-1-nitrocyclohexa-1,3-diene?
The IUPAC name of 5,6-difluoro-1-nitrocyclohexa-1,3-diene (CID 143628932) is 5,6-difluoro-1-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 5,6-difluoro-1-nitrocyclohexa-1,3-diene?
The canonical SMILES for 5,6-difluoro-1-nitrocyclohexa-1,3-diene is O=[N+]([O-])C1=CC=CC(F)C1F.
What is the InChIKey of 5,6-difluoro-1-nitrocyclohexa-1,3-diene?
The InChIKey is DAHIYPFEWFQFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-4,6H.
What are the key properties of 5,6-difluoro-1-nitrocyclohexa-1,3-diene?
5,6-difluoro-1-nitrocyclohexa-1,3-diene has a molecular weight of 161.11 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-1-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 143628932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).