7-fluoro-3-nitrocyclohepta-1,3,5-triene

C7H6FNO2 — CID 142885004

IUPAC7-fluoro-3-nitrocyclohepta-1,3,5-triene
SMILESO=[N+]([O-])C1=CC=CC(F)C=C1
InChIInChI=1S/C7H6FNO2/c8-6-2-1-3-7(5-4-6)9(10)11/h1-6H
InChIKeyGCJRCZJDRIQUBO-UHFFFAOYSA-N
MW155.13 g/mol
LogP1.61
Rot. Bonds1

About 7-fluoro-3-nitrocyclohepta-1,3,5-triene

7-fluoro-3-nitrocyclohepta-1,3,5-triene (PubChem CID 142885004) has the molecular formula C7H6FNO2 and a molecular weight of 155.13 g/mol. Its IUPAC name is 7-fluoro-3-nitrocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-fluoro-3-nitrocyclohepta-1,3,5-triene
PubChem CID142885004
Molecular FormulaC7H6FNO2
Molecular Weight155.13 g/mol
Exact Mass155.04
IUPAC Name7-fluoro-3-nitrocyclohepta-1,3,5-triene
SMILESO=[N+]([O-])C1=CC=CC(F)C=C1
InChIInChI=1S/C7H6FNO2/c8-6-2-1-3-7(5-4-6)9(10)11/h1-6H
InChIKeyGCJRCZJDRIQUBO-UHFFFAOYSA-N
XLogP1.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 51.61
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 7-fluoro-3-nitrocyclohepta-1,3,5-triene?
The IUPAC name of 7-fluoro-3-nitrocyclohepta-1,3,5-triene (CID 142885004) is 7-fluoro-3-nitrocyclohepta-1,3,5-triene.
What is the SMILES notation for 7-fluoro-3-nitrocyclohepta-1,3,5-triene?
The canonical SMILES for 7-fluoro-3-nitrocyclohepta-1,3,5-triene is O=[N+]([O-])C1=CC=CC(F)C=C1.
What is the InChIKey of 7-fluoro-3-nitrocyclohepta-1,3,5-triene?
The InChIKey is GCJRCZJDRIQUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FNO2/c8-6-2-1-3-7(5-4-6)9(10)11/h1-6H.
What are the key properties of 7-fluoro-3-nitrocyclohepta-1,3,5-triene?
7-fluoro-3-nitrocyclohepta-1,3,5-triene has a molecular weight of 155.13 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-nitrocyclohepta-1,3,5-triene is sourced from PubChem (CID 142885004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).