1-fluoro-3-nitrocyclohexa-1,3-diene

C6H6FNO2 — CID 22179311

IUPAC1-fluoro-3-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CCCC(F)=C1
InChIInChI=1S/C6H6FNO2/c7-5-2-1-3-6(4-5)8(9)10/h3-4H,1-2H2
InChIKeyVPOYOVJCHOXVSU-UHFFFAOYSA-N
MW143.12 g/mol
LogP1.79
Rot. Bonds1

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

1-fluoro-3-nitrocyclohexa-1,3-diene (PubChem CID 22179311) has the molecular formula C6H6FNO2 and a molecular weight of 143.12 g/mol. Its IUPAC name is 1-fluoro-3-nitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-3-nitrocyclohexa-1,3-diene
PubChem CID22179311
Molecular FormulaC6H6FNO2
Molecular Weight143.12 g/mol
Exact Mass143.04
IUPAC Name1-fluoro-3-nitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CCCC(F)=C1
InChIInChI=1S/C6H6FNO2/c7-5-2-1-3-6(4-5)8(9)10/h3-4H,1-2H2
InChIKeyVPOYOVJCHOXVSU-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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-fluoro-3-nitrocyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-3-nitrocyclohexa-1,3-diene (CID 22179311) is 1-fluoro-3-nitrocyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-3-nitrocyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-3-nitrocyclohexa-1,3-diene is O=[N+]([O-])C1=CCCC(F)=C1.
What is the InChIKey of 1-fluoro-3-nitrocyclohexa-1,3-diene?
The InChIKey is VPOYOVJCHOXVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO2/c7-5-2-1-3-6(4-5)8(9)10/h3-4H,1-2H2.
What are the key properties of 1-fluoro-3-nitrocyclohexa-1,3-diene?
1-fluoro-3-nitrocyclohexa-1,3-diene has a molecular weight of 143.12 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-nitrocyclohexa-1,3-diene is sourced from PubChem (CID 22179311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).