1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one

C8H12BrNO5 — CID 13309817

IUPAC1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2CC(CBr)(O1)C(O)C(O)C2O
InChIInChI=1S/C8H12BrNO5/c9-2-8-1-3(10-7(14)15-8)4(11)5(12)6(8)13/h3-6,11-13H,1-2H2,(H,10,14)
InChIKeyLLGVYPGCJVYHLH-UHFFFAOYSA-N
MW282.09 g/mol
LogP-1.29
Rot. Bonds1

About 1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one

1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (PubChem CID 13309817) has the molecular formula C8H12BrNO5 and a molecular weight of 282.09 g/mol. Its IUPAC name is 1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
PubChem CID13309817
Molecular FormulaC8H12BrNO5
Molecular Weight282.09 g/mol
Exact Mass280.99
IUPAC Name1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2CC(CBr)(O1)C(O)C(O)C2O
InChIInChI=1S/C8H12BrNO5/c9-2-8-1-3(10-7(14)15-8)4(11)5(12)6(8)13/h3-6,11-13H,1-2H2,(H,10,14)
InChIKeyLLGVYPGCJVYHLH-UHFFFAOYSA-N
XLogP-1.29
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.09
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (CID 13309817) is 1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is O=C1NC2CC(CBr)(O1)C(O)C(O)C2O.
What is the InChIKey of 1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is LLGVYPGCJVYHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO5/c9-2-8-1-3(10-7(14)15-8)4(11)5(12)6(8)13/h3-6,11-13H,1-2H2,(H,10,14).
What are the key properties of 1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 282.09 g/mol, XLogP of -1.29, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-6,7,8-trihydroxy-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 13309817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).