2,4-difluoro-3-nitrocyclohepta-1,3,5-triene

C7H5F2NO2 — CID 143381987

IUPAC2,4-difluoro-3-nitrocyclohepta-1,3,5-triene
SMILESO=[N+]([O-])C1=C(F)C=CCC=C1F
InChIInChI=1S/C7H5F2NO2/c8-5-3-1-2-4-6(9)7(5)10(11)12/h1,3-4H,2H2
InChIKeyCTGZGZQELCPULA-UHFFFAOYSA-N
MW173.12 g/mol
LogP2.26
Rot. Bonds1

About 2,4-difluoro-3-nitrocyclohepta-1,3,5-triene

2,4-difluoro-3-nitrocyclohepta-1,3,5-triene (PubChem CID 143381987) has the molecular formula C7H5F2NO2 and a molecular weight of 173.12 g/mol. Its IUPAC name is 2,4-difluoro-3-nitrocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2,4-difluoro-3-nitrocyclohepta-1,3,5-triene
PubChem CID143381987
Molecular FormulaC7H5F2NO2
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name2,4-difluoro-3-nitrocyclohepta-1,3,5-triene
SMILESO=[N+]([O-])C1=C(F)C=CCC=C1F
InChIInChI=1S/C7H5F2NO2/c8-5-3-1-2-4-6(9)7(5)10(11)12/h1,3-4H,2H2
InChIKeyCTGZGZQELCPULA-UHFFFAOYSA-N
XLogP2.26
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 52.26
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 2,4-difluoro-3-nitrocyclohepta-1,3,5-triene?
The IUPAC name of 2,4-difluoro-3-nitrocyclohepta-1,3,5-triene (CID 143381987) is 2,4-difluoro-3-nitrocyclohepta-1,3,5-triene.
What is the SMILES notation for 2,4-difluoro-3-nitrocyclohepta-1,3,5-triene?
The canonical SMILES for 2,4-difluoro-3-nitrocyclohepta-1,3,5-triene is O=[N+]([O-])C1=C(F)C=CCC=C1F.
What is the InChIKey of 2,4-difluoro-3-nitrocyclohepta-1,3,5-triene?
The InChIKey is CTGZGZQELCPULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO2/c8-5-3-1-2-4-6(9)7(5)10(11)12/h1,3-4H,2H2.
What are the key properties of 2,4-difluoro-3-nitrocyclohepta-1,3,5-triene?
2,4-difluoro-3-nitrocyclohepta-1,3,5-triene has a molecular weight of 173.12 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-nitrocyclohepta-1,3,5-triene is sourced from PubChem (CID 143381987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).