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

C8H12BrNO6 — CID 13174066

IUPAC9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2C(O)C(O)C(O)C(CO)(O1)C2Br
InChIInChI=1S/C8H12BrNO6/c9-5-2-3(12)4(13)6(14)8(5,1-11)16-7(15)10-2/h2-6,11-14H,1H2,(H,10,15)
InChIKeyLSAHZMCCMCYVKC-UHFFFAOYSA-N
MW298.09 g/mol
LogP-2.31
Rot. Bonds1

About 9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one

9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (PubChem CID 13174066) has the molecular formula C8H12BrNO6 and a molecular weight of 298.09 g/mol. Its IUPAC name is 9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
PubChem CID13174066
Molecular FormulaC8H12BrNO6
Molecular Weight298.09 g/mol
Exact Mass296.98
IUPAC Name9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1NC2C(O)C(O)C(O)C(CO)(O1)C2Br
InChIInChI=1S/C8H12BrNO6/c9-5-2-3(12)4(13)6(14)8(5,1-11)16-7(15)10-2/h2-6,11-14H,1H2,(H,10,15)
InChIKeyLSAHZMCCMCYVKC-UHFFFAOYSA-N
XLogP-2.31
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 5-2.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one (CID 13174066) is 9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is O=C1NC2C(O)C(O)C(O)C(CO)(O1)C2Br.
What is the InChIKey of 9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is LSAHZMCCMCYVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO6/c9-5-2-3(12)4(13)6(14)8(5,1-11)16-7(15)10-2/h2-6,11-14H,1H2,(H,10,15).
What are the key properties of 9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one?
9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 298.09 g/mol, XLogP of -2.31, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6,7,8-trihydroxy-1-(hydroxymethyl)-2-oxa-4-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 13174066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).