4,12-dichloro-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

C15H8BCl2F2N3O2 — CID 24812910

IUPAC4,12-dichloro-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
SMILESO=[N+]([O-])c1ccc(C2=C3C=CC(Cl)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1
InChIInChI=1S/C15H8BCl2F2N3O2/c17-13-7-5-11-15(9-1-3-10(4-2-9)23(24)25)12-6-8-14(18)22(12)16(19,20)21(11)13/h1-8H
InChIKeyTXGXKYZRBFTMMK-UHFFFAOYSA-N
MW381.96 g/mol
LogP4.26
Rot. Bonds2

About 4,12-dichloro-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

4,12-dichloro-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 24812910) has the molecular formula C15H8BCl2F2N3O2 and a molecular weight of 381.96 g/mol. Its IUPAC name is 4,12-dichloro-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 Name4,12-dichloro-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 CID24812910
Molecular FormulaC15H8BCl2F2N3O2
Molecular Weight381.96 g/mol
Exact Mass381.01
IUPAC Name4,12-dichloro-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
SMILESO=[N+]([O-])c1ccc(C2=C3C=CC(Cl)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1
InChIInChI=1S/C15H8BCl2F2N3O2/c17-13-7-5-11-15(9-1-3-10(4-2-9)23(24)25)12-6-8-14(18)22(12)16(19,20)21(11)13/h1-8H
InChIKeyTXGXKYZRBFTMMK-UHFFFAOYSA-N
XLogP4.26
TPSA51.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.96
LogP ≤ 54.26
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 4,12-dichloro-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 4,12-dichloro-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 24812910) is 4,12-dichloro-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 4,12-dichloro-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 4,12-dichloro-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(Cl)=[N+]3[B-](F)(F)n3c(Cl)ccc32)cc1.
What is the InChIKey of 4,12-dichloro-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 TXGXKYZRBFTMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BCl2F2N3O2/c17-13-7-5-11-15(9-1-3-10(4-2-9)23(24)25)12-6-8-14(18)22(12)16(19,20)21(11)13/h1-8H.
What are the key properties of 4,12-dichloro-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?
4,12-dichloro-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 381.96 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dichloro-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 24812910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).