[(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate

C8H12BrNO4 — CID 46888469

IUPAC[(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate
SMILESO=[N+]([O-])O[C@@H]1CC[C@H](Br)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C8H12BrNO4/c9-5-1-2-8(14-10(11)12)7-4-3-6(5)13-7/h5-8H,1-4H2/t5-,6-,7+,8+/m0/s1
InChIKeyKLUZIRRRZFQGPA-RULNZFCNSA-N
MW266.09 g/mol
LogP1.67
Rot. Bonds2

About [(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate

[(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate (PubChem CID 46888469) has the molecular formula C8H12BrNO4 and a molecular weight of 266.09 g/mol. Its IUPAC name is [(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate.

Molecular Properties

Compound Name[(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate
PubChem CID46888469
Molecular FormulaC8H12BrNO4
Molecular Weight266.09 g/mol
Exact Mass264.99
IUPAC Name[(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate
SMILESO=[N+]([O-])O[C@@H]1CC[C@H](Br)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C8H12BrNO4/c9-5-1-2-8(14-10(11)12)7-4-3-6(5)13-7/h5-8H,1-4H2/t5-,6-,7+,8+/m0/s1
InChIKeyKLUZIRRRZFQGPA-RULNZFCNSA-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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Related Compounds

(1S,2S,5R,6R)-2-bromo-5-methoxy-9-oxabicyclo[4.2.1]nonane
CID 50941885
(1S(R),2S(R),5R(S),6R(S))-5-Bromo-9-oxabicyclo[4.2.1]nonan-2-yl nitrate
CID 45268768

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate?
The IUPAC name of [(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate (CID 46888469) is [(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate.
What is the SMILES notation for [(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate?
The canonical SMILES for [(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate is O=[N+]([O-])O[C@@H]1CC[C@H](Br)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate?
The InChIKey is KLUZIRRRZFQGPA-RULNZFCNSA-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/t5-,6-,7+,8+/m0/s1.
What are the key properties of [(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate?
[(1R,2R,5S,6S)-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 [(1R,2R,5S,6S)-5-bromo-9-oxabicyclo[4.2.1]nonan-2-yl] nitrate is sourced from PubChem (CID 46888469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).