5-fluoro-2-nitrocyclohexa-1,3-diene

C6H6FNO2 — CID 70343653

IUPAC5-fluoro-2-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CCC(F)C=C1
InChIInChI=1S/C6H6FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1,3-5H,2H2
InChIKeyLRQULJOAZWVWDA-UHFFFAOYSA-N
MW143.12 g/mol
LogP1.45
Rot. Bonds1

About 5-fluoro-2-nitrocyclohexa-1,3-diene

5-fluoro-2-nitrocyclohexa-1,3-diene (PubChem CID 70343653) has the molecular formula C6H6FNO2 and a molecular weight of 143.12 g/mol. Its IUPAC name is 5-fluoro-2-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-2-nitrocyclohexa-1,3-diene
PubChem CID70343653
Molecular FormulaC6H6FNO2
Molecular Weight143.12 g/mol
Exact Mass143.04
IUPAC Name5-fluoro-2-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CCC(F)C=C1
InChIInChI=1S/C6H6FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1,3-5H,2H2
InChIKeyLRQULJOAZWVWDA-UHFFFAOYSA-N
XLogP1.45
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.12
LogP ≤ 51.45
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 5-fluoro-2-nitrocyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-2-nitrocyclohexa-1,3-diene (CID 70343653) is 5-fluoro-2-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-2-nitrocyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-2-nitrocyclohexa-1,3-diene is O=[N+]([O-])C1=CCC(F)C=C1.
What is the InChIKey of 5-fluoro-2-nitrocyclohexa-1,3-diene?
The InChIKey is LRQULJOAZWVWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1,3-5H,2H2.
What are the key properties of 5-fluoro-2-nitrocyclohexa-1,3-diene?
5-fluoro-2-nitrocyclohexa-1,3-diene has a molecular weight of 143.12 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 70343653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).