2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate

C8H16BrNO6 — CID 138059111

IUPAC2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate
SMILESO=[N+]([O-])OCCOCCOCCOCCBr
InChIInChI=1S/C8H16BrNO6/c9-1-2-13-3-4-14-5-6-15-7-8-16-10(11)12/h1-8H2
InChIKeyXBQUCHFNQCVPEE-UHFFFAOYSA-N
MW302.12 g/mol
LogP0.64
Rot. Bonds12

About 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate

2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate (PubChem CID 138059111) has the molecular formula C8H16BrNO6 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate.

Molecular Properties

Compound Name2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate
PubChem CID138059111
Molecular FormulaC8H16BrNO6
Molecular Weight302.12 g/mol
Exact Mass301.02
IUPAC Name2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate
SMILESO=[N+]([O-])OCCOCCOCCOCCBr
InChIInChI=1S/C8H16BrNO6/c9-1-2-13-3-4-14-5-6-15-7-8-16-10(11)12/h1-8H2
InChIKeyXBQUCHFNQCVPEE-UHFFFAOYSA-N
XLogP0.64
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate?
The IUPAC name of 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate (CID 138059111) is 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate.
What is the SMILES notation for 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate?
The canonical SMILES for 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate is O=[N+]([O-])OCCOCCOCCOCCBr.
What is the InChIKey of 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate?
The InChIKey is XBQUCHFNQCVPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO6/c9-1-2-13-3-4-14-5-6-15-7-8-16-10(11)12/h1-8H2.
What are the key properties of 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate?
2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate has a molecular weight of 302.12 g/mol, XLogP of 0.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl nitrate is sourced from PubChem (CID 138059111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).