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

C7H5F2NO2 — CID 143427719

IUPAC1,2-difluoro-4-nitrocyclohepta-1,3,5-triene
SMILESO=[N+]([O-])C1=CC(F)=C(F)CC=C1
InChIInChI=1S/C7H5F2NO2/c8-6-3-1-2-5(10(11)12)4-7(6)9/h1-2,4H,3H2
InChIKeyOZDTZBPUDYXSRP-UHFFFAOYSA-N
MW173.12 g/mol
LogP2.26
Rot. Bonds1

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

1,2-difluoro-4-nitrocyclohepta-1,3,5-triene (PubChem CID 143427719) has the molecular formula C7H5F2NO2 and a molecular weight of 173.12 g/mol. Its IUPAC name is 1,2-difluoro-4-nitrocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1,2-difluoro-4-nitrocyclohepta-1,3,5-triene
PubChem CID143427719
Molecular FormulaC7H5F2NO2
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name1,2-difluoro-4-nitrocyclohepta-1,3,5-triene
SMILESO=[N+]([O-])C1=CC(F)=C(F)CC=C1
InChIInChI=1S/C7H5F2NO2/c8-6-3-1-2-5(10(11)12)4-7(6)9/h1-2,4H,3H2
InChIKeyOZDTZBPUDYXSRP-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 1,2-difluoro-4-nitrocyclohepta-1,3,5-triene?
The IUPAC name of 1,2-difluoro-4-nitrocyclohepta-1,3,5-triene (CID 143427719) is 1,2-difluoro-4-nitrocyclohepta-1,3,5-triene.
What is the SMILES notation for 1,2-difluoro-4-nitrocyclohepta-1,3,5-triene?
The canonical SMILES for 1,2-difluoro-4-nitrocyclohepta-1,3,5-triene is O=[N+]([O-])C1=CC(F)=C(F)CC=C1.
What is the InChIKey of 1,2-difluoro-4-nitrocyclohepta-1,3,5-triene?
The InChIKey is OZDTZBPUDYXSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO2/c8-6-3-1-2-5(10(11)12)4-7(6)9/h1-2,4H,3H2.
What are the key properties of 1,2-difluoro-4-nitrocyclohepta-1,3,5-triene?
1,2-difluoro-4-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 1,2-difluoro-4-nitrocyclohepta-1,3,5-triene is sourced from PubChem (CID 143427719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).