2-azidobenzonitrile

C7H4N4 — CID 4021315

IUPAC2-azidobenzonitrile
SMILESN#Cc1ccccc1N=[N+]=[N-]
InChIInChI=1S/C7H4N4/c8-5-6-3-1-2-4-7(6)10-11-9/h1-4H
InChIKeyNQFPTNJYJWFZIR-UHFFFAOYSA-N
MW144.14 g/mol
LogP2.50
Rot. Bonds1

About 2-azidobenzonitrile

2-azidobenzonitrile (PubChem CID 4021315) has the molecular formula C7H4N4 and a molecular weight of 144.14 g/mol. Its IUPAC name is 2-azidobenzonitrile.

Molecular Properties

Compound Name2-azidobenzonitrile
PubChem CID4021315
Molecular FormulaC7H4N4
Molecular Weight144.14 g/mol
Exact Mass144.04
IUPAC Name2-azidobenzonitrile
SMILESN#Cc1ccccc1N=[N+]=[N-]
InChIInChI=1S/C7H4N4/c8-5-6-3-1-2-4-7(6)10-11-9/h1-4H
InChIKeyNQFPTNJYJWFZIR-UHFFFAOYSA-N
XLogP2.50
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.14
LogP ≤ 52.50
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 2-azidobenzonitrile?
The IUPAC name of 2-azidobenzonitrile (CID 4021315) is 2-azidobenzonitrile.
What is the SMILES notation for 2-azidobenzonitrile?
The canonical SMILES for 2-azidobenzonitrile is N#Cc1ccccc1N=[N+]=[N-].
What is the InChIKey of 2-azidobenzonitrile?
The InChIKey is NQFPTNJYJWFZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4/c8-5-6-3-1-2-4-7(6)10-11-9/h1-4H.
What are the key properties of 2-azidobenzonitrile?
2-azidobenzonitrile has a molecular weight of 144.14 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidobenzonitrile is sourced from PubChem (CID 4021315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).