(4-bromooxan-3-yl) nitrate

C5H8BrNO4 — CID 54064855

IUPAC(4-bromooxan-3-yl) nitrate
SMILESO=[N+]([O-])OC1COCCC1Br
InChIInChI=1S/C5H8BrNO4/c6-4-1-2-10-3-5(4)11-7(8)9/h4-5H,1-3H2
InChIKeyMCFVKPXTPHNUPR-UHFFFAOYSA-N
MW226.03 g/mol
LogP0.75
Rot. Bonds2

About (4-bromooxan-3-yl) nitrate

(4-bromooxan-3-yl) nitrate (PubChem CID 54064855) has the molecular formula C5H8BrNO4 and a molecular weight of 226.03 g/mol. Its IUPAC name is (4-bromooxan-3-yl) nitrate.

Molecular Properties

Compound Name(4-bromooxan-3-yl) nitrate
PubChem CID54064855
Molecular FormulaC5H8BrNO4
Molecular Weight226.03 g/mol
Exact Mass224.96
IUPAC Name(4-bromooxan-3-yl) nitrate
SMILESO=[N+]([O-])OC1COCCC1Br
InChIInChI=1S/C5H8BrNO4/c6-4-1-2-10-3-5(4)11-7(8)9/h4-5H,1-3H2
InChIKeyMCFVKPXTPHNUPR-UHFFFAOYSA-N
XLogP0.75
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 50.75
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 (4-bromooxan-3-yl) nitrate?
The IUPAC name of (4-bromooxan-3-yl) nitrate (CID 54064855) is (4-bromooxan-3-yl) nitrate.
What is the SMILES notation for (4-bromooxan-3-yl) nitrate?
The canonical SMILES for (4-bromooxan-3-yl) nitrate is O=[N+]([O-])OC1COCCC1Br.
What is the InChIKey of (4-bromooxan-3-yl) nitrate?
The InChIKey is MCFVKPXTPHNUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO4/c6-4-1-2-10-3-5(4)11-7(8)9/h4-5H,1-3H2.
What are the key properties of (4-bromooxan-3-yl) nitrate?
(4-bromooxan-3-yl) nitrate has a molecular weight of 226.03 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromooxan-3-yl) nitrate is sourced from PubChem (CID 54064855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).