3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate

C7H6FNO3 — CID 175193181

IUPAC3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate
SMILESO.O=[N+]([O-])c1c2cc(F)cc1C2
InChIInChI=1S/C7H4FNO2.H2O/c8-6-2-4-1-5(3-6)7(4)9(10)11;/h2-3H,1H2;1H2
InChIKeyRVXIQGPJGVYFEX-UHFFFAOYSA-N
MW171.13 g/mol
LogP0.81
Rot. Bonds1

About 3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate

3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate (PubChem CID 175193181) has the molecular formula C7H6FNO3 and a molecular weight of 171.13 g/mol. Its IUPAC name is 3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate.

Molecular Properties

Compound Name3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate
PubChem CID175193181
Molecular FormulaC7H6FNO3
Molecular Weight171.13 g/mol
Exact Mass171.03
IUPAC Name3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate
SMILESO.O=[N+]([O-])c1c2cc(F)cc1C2
InChIInChI=1S/C7H4FNO2.H2O/c8-6-2-4-1-5(3-6)7(4)9(10)11;/h2-3H,1H2;1H2
InChIKeyRVXIQGPJGVYFEX-UHFFFAOYSA-N
XLogP0.81
TPSA74.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.13
LogP ≤ 50.81
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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Related Compounds

1,4-difluoro-2,5-dinitrobenzene
CID 14951568
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CID 173213959
3,5-difluoro-4-nitrophenol;3,5-difluorophenol;methane
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2,4-dichloro-1,5-difluoro-3-nitrobenzene
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1,5-difluoro-3-methylsulfonyl-2-nitrobenzene
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1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene
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1-(3,5-difluoro-2-nitrophenyl)pyrrolidine-3,4-diol
CID 106673290
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CID 122237423

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate?
The IUPAC name of 3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate (CID 175193181) is 3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate.
What is the SMILES notation for 3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate?
The canonical SMILES for 3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate is O.O=[N+]([O-])c1c2cc(F)cc1C2.
What is the InChIKey of 3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate?
The InChIKey is RVXIQGPJGVYFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNO2.H2O/c8-6-2-4-1-5(3-6)7(4)9(10)11;/h2-3H,1H2;1H2.
What are the key properties of 3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate?
3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate has a molecular weight of 171.13 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-nitrobicyclo[3.1.1]hepta-1,3,5-triene;hydrate is sourced from PubChem (CID 175193181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).