(2-azido-1-tert-butylperoxyethyl)benzene

C12H17N3O2 — CID 154711599

IUPAC(2-azido-1-tert-butylperoxyethyl)benzene
SMILESCC(C)(C)OOC(CN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H17N3O2/c1-12(2,3)17-16-11(9-14-15-13)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyRCHYXLKBACCLND-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.78
Rot. Bonds5

About (2-azido-1-tert-butylperoxyethyl)benzene

(2-azido-1-tert-butylperoxyethyl)benzene (PubChem CID 154711599) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (2-azido-1-tert-butylperoxyethyl)benzene.

Molecular Properties

Compound Name(2-azido-1-tert-butylperoxyethyl)benzene
PubChem CID154711599
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(2-azido-1-tert-butylperoxyethyl)benzene
SMILESCC(C)(C)OOC(CN=[N+]=[N-])c1ccccc1
InChIInChI=1S/C12H17N3O2/c1-12(2,3)17-16-11(9-14-15-13)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyRCHYXLKBACCLND-UHFFFAOYSA-N
XLogP3.78
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(S)-2-Azido-1-phenylethanol
CID 147803
(R)-2-Azido-1-phenylethanol
CID 154446
(1R)-2-azido-1-(4-fluorophenyl)ethan-1-ol
CID 15253644
2-Azido-1-phenylethanol
CID 2793925
(2-Nitro-1-phenylethyl) nitrate
CID 10680026
(1R,2R)-3-azido-1-phenylpropane-1,2-diol
CID 23248817
2-Azido-1-(4-fluorophenyl)ethan-1-ol
CID 13930090
[2-Azido-1-(trifluoromethoxy)ethyl]benzene
CID 149735994
1-(2-Azido-1-tert-butylperoxyethyl)-2,3,4,5,6-pentafluorobenzene
CID 154711996
1-Azido-2-phenylpropan-2-ol
CID 10931984
(R)-3-Azido-1-phenylpropan-1-ol
CID 10943006
[1-(tert-Butylperoxy)ethyl]benzene
CID 12827643

Frequently Asked Questions

What is the IUPAC name of (2-azido-1-tert-butylperoxyethyl)benzene?
The IUPAC name of (2-azido-1-tert-butylperoxyethyl)benzene (CID 154711599) is (2-azido-1-tert-butylperoxyethyl)benzene.
What is the SMILES notation for (2-azido-1-tert-butylperoxyethyl)benzene?
The canonical SMILES for (2-azido-1-tert-butylperoxyethyl)benzene is CC(C)(C)OOC(CN=[N+]=[N-])c1ccccc1.
What is the InChIKey of (2-azido-1-tert-butylperoxyethyl)benzene?
The InChIKey is RCHYXLKBACCLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,3)17-16-11(9-14-15-13)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3.
What are the key properties of (2-azido-1-tert-butylperoxyethyl)benzene?
(2-azido-1-tert-butylperoxyethyl)benzene has a molecular weight of 235.29 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azido-1-tert-butylperoxyethyl)benzene is sourced from PubChem (CID 154711599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).