4-[(E)-3-azidohex-1-enyl]benzonitrile

C13H14N4 — CID 175426297

IUPAC4-[(E)-3-azidohex-1-enyl]benzonitrile
SMILESCCCC(/C=C/c1ccc(C#N)cc1)N=[N+]=[N-]
InChIInChI=1S/C13H14N4/c1-2-3-13(16-17-15)9-8-11-4-6-12(10-14)7-5-11/h4-9,13H,2-3H2,1H3/b9-8+
InChIKeyJCGBQMFRXDLQEZ-CMDGGOBGSA-N
MW226.28 g/mol
LogP4.05
Rot. Bonds5

About 4-[(E)-3-azidohex-1-enyl]benzonitrile

4-[(E)-3-azidohex-1-enyl]benzonitrile (PubChem CID 175426297) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[(E)-3-azidohex-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-azidohex-1-enyl]benzonitrile
PubChem CID175426297
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name4-[(E)-3-azidohex-1-enyl]benzonitrile
SMILESCCCC(/C=C/c1ccc(C#N)cc1)N=[N+]=[N-]
InChIInChI=1S/C13H14N4/c1-2-3-13(16-17-15)9-8-11-4-6-12(10-14)7-5-11/h4-9,13H,2-3H2,1H3/b9-8+
InChIKeyJCGBQMFRXDLQEZ-CMDGGOBGSA-N
XLogP4.05
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 54.05
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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Related Compounds

4-[(E)-pent-1-enyl]benzonitrile
CID 15363946
ethyl (E)-4-(4-cyanophenyl)-2-hydroxybut-3-enoate
CID 145290275
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[azido-(4-cyanophenyl)methyl]benzonitrile
CID 54770655
4-prop-1-enylbenzonitrile
CID 68719840
4-(2-ethoxyethenyl)benzonitrile
CID 131843899
4-(2-ethylsulfanylethenyl)benzonitrile
CID 71427451
4-[(Z)-oct-1-enyl]benzonitrile
CID 10632395
4-(ethyliminomethyl)benzonitrile
CID 12927009
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
4-[(E)-2-(dimethylamino)ethenyl]benzonitrile
CID 75481575
4-hex-1-en-3-ylbenzonitrile
CID 134967082

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-azidohex-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-azidohex-1-enyl]benzonitrile (CID 175426297) is 4-[(E)-3-azidohex-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-azidohex-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-azidohex-1-enyl]benzonitrile is CCCC(/C=C/c1ccc(C#N)cc1)N=[N+]=[N-].
What is the InChIKey of 4-[(E)-3-azidohex-1-enyl]benzonitrile?
The InChIKey is JCGBQMFRXDLQEZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14N4/c1-2-3-13(16-17-15)9-8-11-4-6-12(10-14)7-5-11/h4-9,13H,2-3H2,1H3/b9-8+.
What are the key properties of 4-[(E)-3-azidohex-1-enyl]benzonitrile?
4-[(E)-3-azidohex-1-enyl]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-azidohex-1-enyl]benzonitrile is sourced from PubChem (CID 175426297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).