[1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene

C13H16N6 — CID 90761854

IUPAC[1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene
SMILESCC(C)(C)C(=CN=[N+]=[N-])C(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H16N6/c1-13(2,3)11(9-16-18-14)12(17-19-15)10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyQUQTYIVBPLHTKI-UHFFFAOYSA-N
MW256.31 g/mol
LogP5.28
Rot. Bonds4

About [1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene

[1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene (PubChem CID 90761854) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is [1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene.

Molecular Properties

Compound Name[1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene
PubChem CID90761854
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name[1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene
SMILESCC(C)(C)C(=CN=[N+]=[N-])C(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H16N6/c1-13(2,3)11(9-16-18-14)12(17-19-15)10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyQUQTYIVBPLHTKI-UHFFFAOYSA-N
XLogP5.28
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.31
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene?
The IUPAC name of [1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene (CID 90761854) is [1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene.
What is the SMILES notation for [1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene?
The canonical SMILES for [1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene is CC(C)(C)C(=CN=[N+]=[N-])C(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of [1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene?
The InChIKey is QUQTYIVBPLHTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c1-13(2,3)11(9-16-18-14)12(17-19-15)10-7-5-4-6-8-10/h4-9,12H,1-3H3.
What are the key properties of [1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene?
[1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene has a molecular weight of 256.31 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-azido-2-(azidomethylidene)-3,3-dimethylbutyl]benzene is sourced from PubChem (CID 90761854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).