2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate

C8H13BrN2O3 — CID 101496287

IUPAC2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCOCC=[N+]=[N-]
InChIInChI=1S/C8H13BrN2O3/c1-8(2,9)7(12)14-6-5-13-4-3-11-10/h3H,4-6H2,1-2H3
InChIKeyTWWRELTZEWWMLE-UHFFFAOYSA-N
MW265.11 g/mol
LogP1.02
Rot. Bonds6

About 2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate

2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate (PubChem CID 101496287) has the molecular formula C8H13BrN2O3 and a molecular weight of 265.11 g/mol. Its IUPAC name is 2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate
PubChem CID101496287
Molecular FormulaC8H13BrN2O3
Molecular Weight265.11 g/mol
Exact Mass264.01
IUPAC Name2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCOCC=[N+]=[N-]
InChIInChI=1S/C8H13BrN2O3/c1-8(2,9)7(12)14-6-5-13-4-3-11-10/h3H,4-6H2,1-2H3
InChIKeyTWWRELTZEWWMLE-UHFFFAOYSA-N
XLogP1.02
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate (CID 101496287) is 2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCOCC=[N+]=[N-].
What is the InChIKey of 2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate?
The InChIKey is TWWRELTZEWWMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O3/c1-8(2,9)7(12)14-6-5-13-4-3-11-10/h3H,4-6H2,1-2H3.
What are the key properties of 2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate?
2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate has a molecular weight of 265.11 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diazoethoxy)ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 101496287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).