3,6-difluoro-5-nitrocyclohexa-1,2,4-triene

C6H3F2NO2 — CID 89302704

IUPAC3,6-difluoro-5-nitrocyclohexa-1,2,4-triene
SMILESO=[N+]([O-])C1=CC(F)=C=CC1F
InChIInChI=1S/C6H3F2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h2-3,5H
InChIKeyJNZOQSPBRQUQRL-UHFFFAOYSA-N
MW159.09 g/mol
LogP1.51
Rot. Bonds1

About 3,6-difluoro-5-nitrocyclohexa-1,2,4-triene

3,6-difluoro-5-nitrocyclohexa-1,2,4-triene (PubChem CID 89302704) has the molecular formula C6H3F2NO2 and a molecular weight of 159.09 g/mol. Its IUPAC name is 3,6-difluoro-5-nitrocyclohexa-1,2,4-triene.

Molecular Properties

Compound Name3,6-difluoro-5-nitrocyclohexa-1,2,4-triene
PubChem CID89302704
Molecular FormulaC6H3F2NO2
Molecular Weight159.09 g/mol
Exact Mass159.01
IUPAC Name3,6-difluoro-5-nitrocyclohexa-1,2,4-triene
SMILESO=[N+]([O-])C1=CC(F)=C=CC1F
InChIInChI=1S/C6H3F2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h2-3,5H
InChIKeyJNZOQSPBRQUQRL-UHFFFAOYSA-N
XLogP1.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.09
LogP ≤ 51.51
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 3,6-difluoro-5-nitrocyclohexa-1,2,4-triene?
The IUPAC name of 3,6-difluoro-5-nitrocyclohexa-1,2,4-triene (CID 89302704) is 3,6-difluoro-5-nitrocyclohexa-1,2,4-triene.
What is the SMILES notation for 3,6-difluoro-5-nitrocyclohexa-1,2,4-triene?
The canonical SMILES for 3,6-difluoro-5-nitrocyclohexa-1,2,4-triene is O=[N+]([O-])C1=CC(F)=C=CC1F.
What is the InChIKey of 3,6-difluoro-5-nitrocyclohexa-1,2,4-triene?
The InChIKey is JNZOQSPBRQUQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h2-3,5H.
What are the key properties of 3,6-difluoro-5-nitrocyclohexa-1,2,4-triene?
3,6-difluoro-5-nitrocyclohexa-1,2,4-triene has a molecular weight of 159.09 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-5-nitrocyclohexa-1,2,4-triene is sourced from PubChem (CID 89302704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).