[3-azido-2-(azidomethyl)propyl]benzene

C10H12N6 — CID 15477707

IUPAC[3-azido-2-(azidomethyl)propyl]benzene
SMILES[N-]=[N+]=NCC(CN=[N+]=[N-])Cc1ccccc1
InChIInChI=1S/C10H12N6/c11-15-13-7-10(8-14-16-12)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyJFSLJLDCUXLAGX-UHFFFAOYSA-N
MW216.25 g/mol
LogP3.47
Rot. Bonds6

About [3-azido-2-(azidomethyl)propyl]benzene

[3-azido-2-(azidomethyl)propyl]benzene (PubChem CID 15477707) has the molecular formula C10H12N6 and a molecular weight of 216.25 g/mol. Its IUPAC name is [3-azido-2-(azidomethyl)propyl]benzene.

Molecular Properties

Compound Name[3-azido-2-(azidomethyl)propyl]benzene
PubChem CID15477707
Molecular FormulaC10H12N6
Molecular Weight216.25 g/mol
Exact Mass216.11
IUPAC Name[3-azido-2-(azidomethyl)propyl]benzene
SMILES[N-]=[N+]=NCC(CN=[N+]=[N-])Cc1ccccc1
InChIInChI=1S/C10H12N6/c11-15-13-7-10(8-14-16-12)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyJFSLJLDCUXLAGX-UHFFFAOYSA-N
XLogP3.47
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 53.47
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 [3-azido-2-(azidomethyl)propyl]benzene?
The IUPAC name of [3-azido-2-(azidomethyl)propyl]benzene (CID 15477707) is [3-azido-2-(azidomethyl)propyl]benzene.
What is the SMILES notation for [3-azido-2-(azidomethyl)propyl]benzene?
The canonical SMILES for [3-azido-2-(azidomethyl)propyl]benzene is [N-]=[N+]=NCC(CN=[N+]=[N-])Cc1ccccc1.
What is the InChIKey of [3-azido-2-(azidomethyl)propyl]benzene?
The InChIKey is JFSLJLDCUXLAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6/c11-15-13-7-10(8-14-16-12)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of [3-azido-2-(azidomethyl)propyl]benzene?
[3-azido-2-(azidomethyl)propyl]benzene has a molecular weight of 216.25 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-azido-2-(azidomethyl)propyl]benzene is sourced from PubChem (CID 15477707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).