1,2-difluoro-4-nitrocyclohexa-1,3-diene

C6H5F2NO2 — CID 143890400

IUPAC1,2-difluoro-4-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC(F)=C(F)CC1
InChIInChI=1S/C6H5F2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h3H,1-2H2
InChIKeyPIOJLQKFZJXKRB-UHFFFAOYSA-N
MW161.11 g/mol
LogP2.09
Rot. Bonds1

About 1,2-difluoro-4-nitrocyclohexa-1,3-diene

1,2-difluoro-4-nitrocyclohexa-1,3-diene (PubChem CID 143890400) has the molecular formula C6H5F2NO2 and a molecular weight of 161.11 g/mol. Its IUPAC name is 1,2-difluoro-4-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-difluoro-4-nitrocyclohexa-1,3-diene
PubChem CID143890400
Molecular FormulaC6H5F2NO2
Molecular Weight161.11 g/mol
Exact Mass161.03
IUPAC Name1,2-difluoro-4-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CC(F)=C(F)CC1
InChIInChI=1S/C6H5F2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h3H,1-2H2
InChIKeyPIOJLQKFZJXKRB-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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 1,2-difluoro-4-nitrocyclohexa-1,3-diene?
The IUPAC name of 1,2-difluoro-4-nitrocyclohexa-1,3-diene (CID 143890400) is 1,2-difluoro-4-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1,2-difluoro-4-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1,2-difluoro-4-nitrocyclohexa-1,3-diene is O=[N+]([O-])C1=CC(F)=C(F)CC1.
What is the InChIKey of 1,2-difluoro-4-nitrocyclohexa-1,3-diene?
The InChIKey is PIOJLQKFZJXKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h3H,1-2H2.
What are the key properties of 1,2-difluoro-4-nitrocyclohexa-1,3-diene?
1,2-difluoro-4-nitrocyclohexa-1,3-diene has a molecular weight of 161.11 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 143890400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).