2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene

C12H5F4NO3 — CID 50742068

IUPAC2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene
SMILESO=[N+]([O-])c1ccc2c3c(cccc13)C(F)(F)OC2(F)F
InChIInChI=1S/C12H5F4NO3/c13-11(14)7-3-1-2-6-9(17(18)19)5-4-8(10(6)7)12(15,16)20-11/h1-5H
InChIKeyQFXOSKXXBIKRMX-UHFFFAOYSA-N
MW287.17 g/mol
LogP3.88
Rot. Bonds1

About 2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene

2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene (PubChem CID 50742068) has the molecular formula C12H5F4NO3 and a molecular weight of 287.17 g/mol. Its IUPAC name is 2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene.

Molecular Properties

Compound Name2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene
PubChem CID50742068
Molecular FormulaC12H5F4NO3
Molecular Weight287.17 g/mol
Exact Mass287.02
IUPAC Name2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene
SMILESO=[N+]([O-])c1ccc2c3c(cccc13)C(F)(F)OC2(F)F
InChIInChI=1S/C12H5F4NO3/c13-11(14)7-3-1-2-6-9(17(18)19)5-4-8(10(6)7)12(15,16)20-11/h1-5H
InChIKeyQFXOSKXXBIKRMX-UHFFFAOYSA-N
XLogP3.88
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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1-nitronaphthalene;hydrate
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CID 139774611

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene?
The IUPAC name of 2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene (CID 50742068) is 2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene.
What is the SMILES notation for 2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene?
The canonical SMILES for 2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene is O=[N+]([O-])c1ccc2c3c(cccc13)C(F)(F)OC2(F)F.
What is the InChIKey of 2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene?
The InChIKey is QFXOSKXXBIKRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F4NO3/c13-11(14)7-3-1-2-6-9(17(18)19)5-4-8(10(6)7)12(15,16)20-11/h1-5H.
What are the key properties of 2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene?
2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene has a molecular weight of 287.17 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetrafluoro-8-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene is sourced from PubChem (CID 50742068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).