2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C15H10BF2N3O2 — CID 102150779

IUPAC2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESO=[N+]([O-])c1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
InChIInChI=1S/C15H10BF2N3O2/c17-16(18)19-9-1-3-13(19)15(14-4-2-10-20(14)16)11-5-7-12(8-6-11)21(22)23/h1-10H
InChIKeyFZALDAWLWSEFKC-UHFFFAOYSA-N
MW313.07 g/mol
LogP3.05
Rot. Bonds2

About 2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 102150779) has the molecular formula C15H10BF2N3O2 and a molecular weight of 313.07 g/mol. Its IUPAC name is 2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID102150779
Molecular FormulaC15H10BF2N3O2
Molecular Weight313.07 g/mol
Exact Mass313.08
IUPAC Name2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESO=[N+]([O-])c1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1
InChIInChI=1S/C15H10BF2N3O2/c17-16(18)19-9-1-3-13(19)15(14-4-2-10-20(14)16)11-5-7-12(8-6-11)21(22)23/h1-10H
InChIKeyFZALDAWLWSEFKC-UHFFFAOYSA-N
XLogP3.05
TPSA51.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 102150779) is 2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is O=[N+]([O-])c1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cccc32)cc1.
What is the InChIKey of 2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is FZALDAWLWSEFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BF2N3O2/c17-16(18)19-9-1-3-13(19)15(14-4-2-10-20(14)16)11-5-7-12(8-6-11)21(22)23/h1-10H.
What are the key properties of 2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 313.07 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 102150779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).