(5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide

C11H16BCl2N3O — CID 159675424

IUPAC(5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide
SMILES[BH3-][N+]12CCC(CC1)C1(Cn3c(nc(Cl)c3Cl)O1)C2
InChIInChI=1S/C11H16BCl2N3O/c12-17-3-1-7(2-4-17)11(6-17)5-16-9(14)8(13)15-10(16)18-11/h7H,1-6H2,12H3
InChIKeyMUNOIFCWGNRNIA-UHFFFAOYSA-N
MW287.99 g/mol
LogP0.84
Rot. Bonds

About (5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide

(5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide (PubChem CID 159675424) has the molecular formula C11H16BCl2N3O and a molecular weight of 287.99 g/mol. Its IUPAC name is (5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide.

Molecular Properties

Compound Name(5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide
PubChem CID159675424
Molecular FormulaC11H16BCl2N3O
Molecular Weight287.99 g/mol
Exact Mass287.08
IUPAC Name(5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide
SMILES[BH3-][N+]12CCC(CC1)C1(Cn3c(nc(Cl)c3Cl)O1)C2
InChIInChI=1S/C11H16BCl2N3O/c12-17-3-1-7(2-4-17)11(6-17)5-16-9(14)8(13)15-10(16)18-11/h7H,1-6H2,12H3
InChIKeyMUNOIFCWGNRNIA-UHFFFAOYSA-N
XLogP0.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.99
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide?
The IUPAC name of (5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide (CID 159675424) is (5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide.
What is the SMILES notation for (5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide?
The canonical SMILES for (5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide is [BH3-][N+]12CCC(CC1)C1(Cn3c(nc(Cl)c3Cl)O1)C2.
What is the InChIKey of (5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide?
The InChIKey is MUNOIFCWGNRNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BCl2N3O/c12-17-3-1-7(2-4-17)11(6-17)5-16-9(14)8(13)15-10(16)18-11/h7H,1-6H2,12H3.
What are the key properties of (5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide?
(5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide has a molecular weight of 287.99 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5',6'-dichlorospiro[1-azoniabicyclo[2.2.2]octane-3,2'-3H-imidazo[2,1-b][1,3]oxazole]-1-yl)boranuide is sourced from PubChem (CID 159675424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).