(5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate

C8H12BrNO4 — CID 45268768

IUPAC(5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate
SMILESO=[N+]([O-])OC1CCC(Br)C2CCC1O2
InChIInChI=1S/C8H12BrNO4/c9-5-1-2-8(14-10(11)12)7-4-3-6(5)13-7/h5-8H,1-4H2
InChIKeyKLUZIRRRZFQGPA-UHFFFAOYSA-N
MW266.09 g/mol
LogP1.67
Rot. Bonds2

About (5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate

(5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate (PubChem CID 45268768) has the molecular formula C8H12BrNO4 and a molecular weight of 266.09 g/mol. Its IUPAC name is (5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate.

Molecular Properties

Compound Name(5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate
PubChem CID45268768
Molecular FormulaC8H12BrNO4
Molecular Weight266.09 g/mol
Exact Mass264.99
IUPAC Name(5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate
SMILESO=[N+]([O-])OC1CCC(Br)C2CCC1O2
InChIInChI=1S/C8H12BrNO4/c9-5-1-2-8(14-10(11)12)7-4-3-6(5)13-7/h5-8H,1-4H2
InChIKeyKLUZIRRRZFQGPA-UHFFFAOYSA-N
XLogP1.67
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate?
The IUPAC name of (5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate (CID 45268768) is (5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate.
What is the SMILES notation for (5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate?
The canonical SMILES for (5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate is O=[N+]([O-])OC1CCC(Br)C2CCC1O2.
What is the InChIKey of (5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate?
The InChIKey is KLUZIRRRZFQGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO4/c9-5-1-2-8(14-10(11)12)7-4-3-6(5)13-7/h5-8H,1-4H2.
What are the key properties of (5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate?
(5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate has a molecular weight of 266.09 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl) nitrate is sourced from PubChem (CID 45268768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).