4-azidobut-1-ynylbenzene

C10H9N3 — CID 15806508

IUPAC4-azidobut-1-ynylbenzene
SMILES[N-]=[N+]=NCCC#Cc1ccccc1
InChIInChI=1S/C10H9N3/c11-13-12-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,5,9H2
InChIKeyWCHAATWKLFLSJT-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.74
Rot. Bonds2

About 4-azidobut-1-ynylbenzene

4-azidobut-1-ynylbenzene (PubChem CID 15806508) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-azidobut-1-ynylbenzene.

Molecular Properties

Compound Name4-azidobut-1-ynylbenzene
PubChem CID15806508
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name4-azidobut-1-ynylbenzene
SMILES[N-]=[N+]=NCCC#Cc1ccccc1
InChIInChI=1S/C10H9N3/c11-13-12-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,5,9H2
InChIKeyWCHAATWKLFLSJT-UHFFFAOYSA-N
XLogP2.74
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-azidobut-1-ynylbenzene?
The IUPAC name of 4-azidobut-1-ynylbenzene (CID 15806508) is 4-azidobut-1-ynylbenzene.
What is the SMILES notation for 4-azidobut-1-ynylbenzene?
The canonical SMILES for 4-azidobut-1-ynylbenzene is [N-]=[N+]=NCCC#Cc1ccccc1.
What is the InChIKey of 4-azidobut-1-ynylbenzene?
The InChIKey is WCHAATWKLFLSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c11-13-12-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,5,9H2.
What are the key properties of 4-azidobut-1-ynylbenzene?
4-azidobut-1-ynylbenzene has a molecular weight of 171.20 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azidobut-1-ynylbenzene is sourced from PubChem (CID 15806508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).