2-(2-bromo-2-ethoxyethoxy)ethyl nitrate

C6H12BrNO5 — CID 89439003

IUPAC2-(2-bromo-2-ethoxyethoxy)ethyl nitrate
SMILESCCOC(Br)COCCO[N+](=O)[O-]
InChIInChI=1S/C6H12BrNO5/c1-2-12-6(7)5-11-3-4-13-8(9)10/h6H,2-5H2,1H3
InChIKeyBNJKGHABBJILRA-UHFFFAOYSA-N
MW258.07 g/mol
LogP0.97
Rot. Bonds8

About 2-(2-bromo-2-ethoxyethoxy)ethyl nitrate

2-(2-bromo-2-ethoxyethoxy)ethyl nitrate (PubChem CID 89439003) has the molecular formula C6H12BrNO5 and a molecular weight of 258.07 g/mol. Its IUPAC name is 2-(2-bromo-2-ethoxyethoxy)ethyl nitrate.

Molecular Properties

Compound Name2-(2-bromo-2-ethoxyethoxy)ethyl nitrate
PubChem CID89439003
Molecular FormulaC6H12BrNO5
Molecular Weight258.07 g/mol
Exact Mass256.99
IUPAC Name2-(2-bromo-2-ethoxyethoxy)ethyl nitrate
SMILESCCOC(Br)COCCO[N+](=O)[O-]
InChIInChI=1S/C6H12BrNO5/c1-2-12-6(7)5-11-3-4-13-8(9)10/h6H,2-5H2,1H3
InChIKeyBNJKGHABBJILRA-UHFFFAOYSA-N
XLogP0.97
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-2-ethoxyethoxy)ethyl nitrate?
The IUPAC name of 2-(2-bromo-2-ethoxyethoxy)ethyl nitrate (CID 89439003) is 2-(2-bromo-2-ethoxyethoxy)ethyl nitrate.
What is the SMILES notation for 2-(2-bromo-2-ethoxyethoxy)ethyl nitrate?
The canonical SMILES for 2-(2-bromo-2-ethoxyethoxy)ethyl nitrate is CCOC(Br)COCCO[N+](=O)[O-].
What is the InChIKey of 2-(2-bromo-2-ethoxyethoxy)ethyl nitrate?
The InChIKey is BNJKGHABBJILRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BrNO5/c1-2-12-6(7)5-11-3-4-13-8(9)10/h6H,2-5H2,1H3.
What are the key properties of 2-(2-bromo-2-ethoxyethoxy)ethyl nitrate?
2-(2-bromo-2-ethoxyethoxy)ethyl nitrate has a molecular weight of 258.07 g/mol, XLogP of 0.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-2-ethoxyethoxy)ethyl nitrate is sourced from PubChem (CID 89439003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).