1,4-bis(azidomethyl)benzene

C8H8N6 — CID 4317837

IUPAC1,4-bis(azidomethyl)benzene
SMILES[N-]=[N+]=NCc1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C8H8N6/c9-13-11-5-7-1-2-8(4-3-7)6-12-14-10/h1-4H,5-6H2
InChIKeyMWYDOXLDDPKKCP-UHFFFAOYSA-N
MW188.19 g/mol
LogP3.31
Rot. Bonds4

About 1,4-bis(azidomethyl)benzene

1,4-bis(azidomethyl)benzene (PubChem CID 4317837) has the molecular formula C8H8N6 and a molecular weight of 188.19 g/mol. Its IUPAC name is 1,4-bis(azidomethyl)benzene.

Molecular Properties

Compound Name1,4-bis(azidomethyl)benzene
PubChem CID4317837
Molecular FormulaC8H8N6
Molecular Weight188.19 g/mol
Exact Mass188.08
IUPAC Name1,4-bis(azidomethyl)benzene
SMILES[N-]=[N+]=NCc1ccc(CN=[N+]=[N-])cc1
InChIInChI=1S/C8H8N6/c9-13-11-5-7-1-2-8(4-3-7)6-12-14-10/h1-4H,5-6H2
InChIKeyMWYDOXLDDPKKCP-UHFFFAOYSA-N
XLogP3.31
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 53.31
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 1,4-bis(azidomethyl)benzene?
The IUPAC name of 1,4-bis(azidomethyl)benzene (CID 4317837) is 1,4-bis(azidomethyl)benzene.
What is the SMILES notation for 1,4-bis(azidomethyl)benzene?
The canonical SMILES for 1,4-bis(azidomethyl)benzene is [N-]=[N+]=NCc1ccc(CN=[N+]=[N-])cc1.
What is the InChIKey of 1,4-bis(azidomethyl)benzene?
The InChIKey is MWYDOXLDDPKKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6/c9-13-11-5-7-1-2-8(4-3-7)6-12-14-10/h1-4H,5-6H2.
What are the key properties of 1,4-bis(azidomethyl)benzene?
1,4-bis(azidomethyl)benzene has a molecular weight of 188.19 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(azidomethyl)benzene is sourced from PubChem (CID 4317837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).