1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene

C11H13Br2N3O — CID 177300479

IUPAC1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene
SMILES[N-]=[N+]=NCCOCc1cc(CBr)cc(CBr)c1
InChIInChI=1S/C11H13Br2N3O/c12-6-9-3-10(7-13)5-11(4-9)8-17-2-1-15-16-14/h3-5H,1-2,6-8H2
InChIKeyOWTATZUEWHSAPD-UHFFFAOYSA-N
MW363.05 g/mol
LogP4.30
Rot. Bonds7

About 1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene

1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene (PubChem CID 177300479) has the molecular formula C11H13Br2N3O and a molecular weight of 363.05 g/mol. Its IUPAC name is 1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene.

Molecular Properties

Compound Name1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene
PubChem CID177300479
Molecular FormulaC11H13Br2N3O
Molecular Weight363.05 g/mol
Exact Mass360.94
IUPAC Name1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene
SMILES[N-]=[N+]=NCCOCc1cc(CBr)cc(CBr)c1
InChIInChI=1S/C11H13Br2N3O/c12-6-9-3-10(7-13)5-11(4-9)8-17-2-1-15-16-14/h3-5H,1-2,6-8H2
InChIKeyOWTATZUEWHSAPD-UHFFFAOYSA-N
XLogP4.30
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.05
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene?
The IUPAC name of 1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene (CID 177300479) is 1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene.
What is the SMILES notation for 1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene?
The canonical SMILES for 1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene is [N-]=[N+]=NCCOCc1cc(CBr)cc(CBr)c1.
What is the InChIKey of 1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene?
The InChIKey is OWTATZUEWHSAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3O/c12-6-9-3-10(7-13)5-11(4-9)8-17-2-1-15-16-14/h3-5H,1-2,6-8H2.
What are the key properties of 1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene?
1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene has a molecular weight of 363.05 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethoxymethyl)-3,5-bis(bromomethyl)benzene is sourced from PubChem (CID 177300479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).