1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one

C7H12BrN3O2 — CID 58481307

IUPAC1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one
SMILESCC(C)(Br)C(=O)COCCN=[N+]=[N-]
InChIInChI=1S/C7H12BrN3O2/c1-7(2,8)6(12)5-13-4-3-10-11-9/h3-5H2,1-2H3
InChIKeyWBHAUICNGXDDEB-UHFFFAOYSA-N
MW250.10 g/mol
LogP2.06
Rot. Bonds6

About 1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one

1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one (PubChem CID 58481307) has the molecular formula C7H12BrN3O2 and a molecular weight of 250.10 g/mol. Its IUPAC name is 1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one
PubChem CID58481307
Molecular FormulaC7H12BrN3O2
Molecular Weight250.10 g/mol
Exact Mass249.01
IUPAC Name1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one
SMILESCC(C)(Br)C(=O)COCCN=[N+]=[N-]
InChIInChI=1S/C7H12BrN3O2/c1-7(2,8)6(12)5-13-4-3-10-11-9/h3-5H2,1-2H3
InChIKeyWBHAUICNGXDDEB-UHFFFAOYSA-N
XLogP2.06
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 52.06
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 170910731
methyl 2-[2-(2-azidoethoxy)ethoxy]acetate
CID 16723228
4-(2-azidoethoxy)-3-oxobutanoic acid
CID 18798299
2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethyl acetate
CID 163629777
4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butan-2-one
CID 170113917
N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-bromoacetamide
CID 77078486
1-azido-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 118796317
1-azido-2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 118796295
1-azido-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 165429946
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutanoic acid
CID 176888922
5-(2-azidoethoxy)pentan-2-one
CID 167591449
tert-butyl 3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132133

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one?
The IUPAC name of 1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one (CID 58481307) is 1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one.
What is the SMILES notation for 1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one?
The canonical SMILES for 1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one is CC(C)(Br)C(=O)COCCN=[N+]=[N-].
What is the InChIKey of 1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one?
The InChIKey is WBHAUICNGXDDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3O2/c1-7(2,8)6(12)5-13-4-3-10-11-9/h3-5H2,1-2H3.
What are the key properties of 1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one?
1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one has a molecular weight of 250.10 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethoxy)-3-bromo-3-methylbutan-2-one is sourced from PubChem (CID 58481307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).