1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane

C8H12BNO3 — CID 135018269

IUPAC1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane
SMILESc1coc([B-]23OCC[NH+]2CCO3)c1
InChIInChI=1S/C8H12BNO3/c1-2-8(11-5-1)9-10(3-6-12-9)4-7-13-9/h1-2,5,10H,3-4,6-7H2
InChIKeyHNBODIOAXQISGF-UHFFFAOYSA-N
MW181.00 g/mol
LogP-1.63
Rot. Bonds1

About 1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane

1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane (PubChem CID 135018269) has the molecular formula C8H12BNO3 and a molecular weight of 181.00 g/mol. Its IUPAC name is 1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane.

Molecular Properties

Compound Name1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane
PubChem CID135018269
Molecular FormulaC8H12BNO3
Molecular Weight181.00 g/mol
Exact Mass181.09
IUPAC Name1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane
SMILESc1coc([B-]23OCC[NH+]2CCO3)c1
InChIInChI=1S/C8H12BNO3/c1-2-8(11-5-1)9-10(3-6-12-9)4-7-13-9/h1-2,5,10H,3-4,6-7H2
InChIKeyHNBODIOAXQISGF-UHFFFAOYSA-N
XLogP-1.63
TPSA36.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.00
LogP ≤ 5-1.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Furan;pyrrolidine
CID 18005829
2-(Furan-2-yl)-2-methanidyl-1,3,6,2-dioxazaborocan-2-ium-4,8-dione
CID 59325795
5-Butyl-1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane
CID 57407639
5-Butyl-1-(furan-3-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane
CID 57407679
1-(Furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane
CID 135018270
1-(2-Furyl)-5-methyl-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
CID 169546269

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane?
The IUPAC name of 1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane (CID 135018269) is 1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane.
What is the SMILES notation for 1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane?
The canonical SMILES for 1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane is c1coc([B-]23OCC[NH+]2CCO3)c1.
What is the InChIKey of 1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane?
The InChIKey is HNBODIOAXQISGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO3/c1-2-8(11-5-1)9-10(3-6-12-9)4-7-13-9/h1-2,5,10H,3-4,6-7H2.
What are the key properties of 1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane?
1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane has a molecular weight of 181.00 g/mol, XLogP of -1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane is sourced from PubChem (CID 135018269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).