2-(2-bromoethoxy)ethyl nitrate

C4H8BrNO4 — CID 89439397

IUPAC2-(2-bromoethoxy)ethyl nitrate
SMILESO=[N+]([O-])OCCOCCBr
InChIInChI=1S/C4H8BrNO4/c5-1-2-9-3-4-10-6(7)8/h1-4H2
InChIKeyBGGQLRYGPBVWPR-UHFFFAOYSA-N
MW214.01 g/mol
LogP0.61
Rot. Bonds6

About 2-(2-bromoethoxy)ethyl nitrate

2-(2-bromoethoxy)ethyl nitrate (PubChem CID 89439397) has the molecular formula C4H8BrNO4 and a molecular weight of 214.01 g/mol. Its IUPAC name is 2-(2-bromoethoxy)ethyl nitrate.

Molecular Properties

Compound Name2-(2-bromoethoxy)ethyl nitrate
PubChem CID89439397
Molecular FormulaC4H8BrNO4
Molecular Weight214.01 g/mol
Exact Mass212.96
IUPAC Name2-(2-bromoethoxy)ethyl nitrate
SMILESO=[N+]([O-])OCCOCCBr
InChIInChI=1S/C4H8BrNO4/c5-1-2-9-3-4-10-6(7)8/h1-4H2
InChIKeyBGGQLRYGPBVWPR-UHFFFAOYSA-N
XLogP0.61
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.01
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(2-bromoethoxy)ethyl nitrate?
The IUPAC name of 2-(2-bromoethoxy)ethyl nitrate (CID 89439397) is 2-(2-bromoethoxy)ethyl nitrate.
What is the SMILES notation for 2-(2-bromoethoxy)ethyl nitrate?
The canonical SMILES for 2-(2-bromoethoxy)ethyl nitrate is O=[N+]([O-])OCCOCCBr.
What is the InChIKey of 2-(2-bromoethoxy)ethyl nitrate?
The InChIKey is BGGQLRYGPBVWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrNO4/c5-1-2-9-3-4-10-6(7)8/h1-4H2.
What are the key properties of 2-(2-bromoethoxy)ethyl nitrate?
2-(2-bromoethoxy)ethyl nitrate has a molecular weight of 214.01 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)ethyl nitrate is sourced from PubChem (CID 89439397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).