3-(4-azidobut-1-enyl)-5-fluorobenzonitrile

C11H9FN4 — CID 170485282

IUPAC3-(4-azidobut-1-enyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C=CCCN=[N+]=[N-])c1
InChIInChI=1S/C11H9FN4/c12-11-6-9(5-10(7-11)8-13)3-1-2-4-15-16-14/h1,3,5-7H,2,4H2
InChIKeyWGURWBCLFFBMNU-UHFFFAOYSA-N
MW216.22 g/mol
LogP3.41
Rot. Bonds4

About 3-(4-azidobut-1-enyl)-5-fluorobenzonitrile

3-(4-azidobut-1-enyl)-5-fluorobenzonitrile (PubChem CID 170485282) has the molecular formula C11H9FN4 and a molecular weight of 216.22 g/mol. Its IUPAC name is 3-(4-azidobut-1-enyl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-azidobut-1-enyl)-5-fluorobenzonitrile
PubChem CID170485282
Molecular FormulaC11H9FN4
Molecular Weight216.22 g/mol
Exact Mass216.08
IUPAC Name3-(4-azidobut-1-enyl)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(C=CCCN=[N+]=[N-])c1
InChIInChI=1S/C11H9FN4/c12-11-6-9(5-10(7-11)8-13)3-1-2-4-15-16-14/h1,3,5-7H,2,4H2
InChIKeyWGURWBCLFFBMNU-UHFFFAOYSA-N
XLogP3.41
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

3-(4-azidobut-1-enyl)-5-(trifluoromethyl)benzonitrile
CID 170486143
3-(4-azidobut-1-enyl)-5-nitrobenzonitrile
CID 170485877
2-amino-5-(4-azidobut-1-enyl)benzonitrile
CID 170485219
4-(4-azidobut-1-enyl)-2-fluoroaniline
CID 170484952
5-(4-azidobut-1-enyl)-2-chloro-3-fluoropyridine
CID 170485000
3-(4-azidobut-1-enyl)-5-(trifluoromethyl)aniline
CID 170485890
2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
CID 170485285
4-(4-azidobut-1-enyl)-2-fluorobenzaldehyde
CID 170485168
1-(4-azidobut-1-enyl)-3-chloro-5-methylbenzene
CID 170484805
6-(4-azidobut-1-enyl)-1H-indole-2,3-dione
CID 170486018
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene
CID 170485096

Frequently Asked Questions

What is the IUPAC name of 3-(4-azidobut-1-enyl)-5-fluorobenzonitrile?
The IUPAC name of 3-(4-azidobut-1-enyl)-5-fluorobenzonitrile (CID 170485282) is 3-(4-azidobut-1-enyl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(4-azidobut-1-enyl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(4-azidobut-1-enyl)-5-fluorobenzonitrile is N#Cc1cc(F)cc(C=CCCN=[N+]=[N-])c1.
What is the InChIKey of 3-(4-azidobut-1-enyl)-5-fluorobenzonitrile?
The InChIKey is WGURWBCLFFBMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4/c12-11-6-9(5-10(7-11)8-13)3-1-2-4-15-16-14/h1,3,5-7H,2,4H2.
What are the key properties of 3-(4-azidobut-1-enyl)-5-fluorobenzonitrile?
3-(4-azidobut-1-enyl)-5-fluorobenzonitrile has a molecular weight of 216.22 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidobut-1-enyl)-5-fluorobenzonitrile is sourced from PubChem (CID 170485282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).