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

C11H11BF2N2O — CID 71734238

IUPAC8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCOC1=C2C=CC=[N+]2[B-](F)(F)n2cccc21
InChIInChI=1S/C11H11BF2N2O/c1-2-17-11-9-5-3-7-15(9)12(13,14)16-8-4-6-10(11)16/h3-8H,2H2,1H3
InChIKeyJABICHGRPATTMW-UHFFFAOYSA-N
MW236.03 g/mol
LogP2.08
Rot. Bonds2

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

8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 71734238) has the molecular formula C11H11BF2N2O and a molecular weight of 236.03 g/mol. Its IUPAC name is 8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID71734238
Molecular FormulaC11H11BF2N2O
Molecular Weight236.03 g/mol
Exact Mass236.09
IUPAC Name8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCCOC1=C2C=CC=[N+]2[B-](F)(F)n2cccc21
InChIInChI=1S/C11H11BF2N2O/c1-2-17-11-9-5-3-7-15(9)12(13,14)16-8-4-6-10(11)16/h3-8H,2H2,1H3
InChIKeyJABICHGRPATTMW-UHFFFAOYSA-N
XLogP2.08
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.03
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 71734238) is 8-ethoxy-2,2-difluoro-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 8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CCOC1=C2C=CC=[N+]2[B-](F)(F)n2cccc21.
What is the InChIKey of 8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is JABICHGRPATTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BF2N2O/c1-2-17-11-9-5-3-7-15(9)12(13,14)16-8-4-6-10(11)16/h3-8H,2H2,1H3.
What are the key properties of 8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 236.03 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 71734238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).