2-(4-azidobut-1-enyl)-4-chlorobenzonitrile

C11H9ClN4 — CID 170485285

IUPAC2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1C=CCCN=[N+]=[N-]
InChIInChI=1S/C11H9ClN4/c12-11-5-4-10(8-13)9(7-11)3-1-2-6-15-16-14/h1,3-5,7H,2,6H2
InChIKeyJVMAUYLSDTYGIQ-UHFFFAOYSA-N
MW232.67 g/mol
LogP3.93
Rot. Bonds4

About 2-(4-azidobut-1-enyl)-4-chlorobenzonitrile

2-(4-azidobut-1-enyl)-4-chlorobenzonitrile (PubChem CID 170485285) has the molecular formula C11H9ClN4 and a molecular weight of 232.67 g/mol. Its IUPAC name is 2-(4-azidobut-1-enyl)-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
PubChem CID170485285
Molecular FormulaC11H9ClN4
Molecular Weight232.67 g/mol
Exact Mass232.05
IUPAC Name2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1C=CCCN=[N+]=[N-]
InChIInChI=1S/C11H9ClN4/c12-11-5-4-10(8-13)9(7-11)3-1-2-6-15-16-14/h1,3-5,7H,2,6H2
InChIKeyJVMAUYLSDTYGIQ-UHFFFAOYSA-N
XLogP3.93
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 53.93
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

4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile
CID 170478332
1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene
CID 170485757
1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
CID 170485144
2-(4-azidobut-1-enyl)-5-nitrobenzonitrile
CID 170485878
2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
CID 170485519
2-amino-5-(4-azidobut-1-enyl)benzonitrile
CID 170485219
4-amino-2-(4-aminobut-1-enyl)benzonitrile
CID 170486906
[3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol
CID 170485156
2-(4-aminobut-1-enyl)-4-methylbenzonitrile
CID 170486986
3-(4-azidobut-1-enyl)-4-chloropyridine
CID 170484741
2-(3-azidoprop-1-enyl)-5-chlorophenol
CID 169461367
5-chloro-2-(3-sulfanylprop-1-enyl)benzonitrile
CID 169455166

Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobut-1-enyl)-4-chlorobenzonitrile?
The IUPAC name of 2-(4-azidobut-1-enyl)-4-chlorobenzonitrile (CID 170485285) is 2-(4-azidobut-1-enyl)-4-chlorobenzonitrile.
What is the SMILES notation for 2-(4-azidobut-1-enyl)-4-chlorobenzonitrile?
The canonical SMILES for 2-(4-azidobut-1-enyl)-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1C=CCCN=[N+]=[N-].
What is the InChIKey of 2-(4-azidobut-1-enyl)-4-chlorobenzonitrile?
The InChIKey is JVMAUYLSDTYGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4/c12-11-5-4-10(8-13)9(7-11)3-1-2-6-15-16-14/h1,3-5,7H,2,6H2.
What are the key properties of 2-(4-azidobut-1-enyl)-4-chlorobenzonitrile?
2-(4-azidobut-1-enyl)-4-chlorobenzonitrile has a molecular weight of 232.67 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-azidobut-1-enyl)-4-chlorobenzonitrile is sourced from PubChem (CID 170485285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).