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

C8H11BNO3- — CID 135018270

IUPAC1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane
SMILESc1coc([B-]23OCCN2CCO3)c1
InChIInChI=1S/C8H11BNO3/c1-2-8(11-5-1)9-10(3-6-12-9)4-7-13-9/h1-2,5H,3-4,6-7H2/q-1
InChIKeyWHIOSDWJLJTFDZ-UHFFFAOYSA-N
MW179.99 g/mol
LogP-0.21
Rot. Bonds1

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

1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane (PubChem CID 135018270) has the molecular formula C8H11BNO3- and a molecular weight of 179.99 g/mol. Its IUPAC name is 1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane.

Molecular Properties

Compound Name1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane
PubChem CID135018270
Molecular FormulaC8H11BNO3-
Molecular Weight179.99 g/mol
Exact Mass180.08
IUPAC Name1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane
SMILESc1coc([B-]23OCCN2CCO3)c1
InChIInChI=1S/C8H11BNO3/c1-2-8(11-5-1)9-10(3-6-12-9)4-7-13-9/h1-2,5H,3-4,6-7H2/q-1
InChIKeyWHIOSDWJLJTFDZ-UHFFFAOYSA-N
XLogP-0.21
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.99
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane?
The IUPAC name of 1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane (CID 135018270) is 1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane.
What is the SMILES notation for 1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane?
The canonical SMILES for 1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane is c1coc([B-]23OCCN2CCO3)c1.
What is the InChIKey of 1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane?
The InChIKey is WHIOSDWJLJTFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BNO3/c1-2-8(11-5-1)9-10(3-6-12-9)4-7-13-9/h1-2,5H,3-4,6-7H2/q-1.
What are the key properties of 1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane?
1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane has a molecular weight of 179.99 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octane is sourced from PubChem (CID 135018270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).