1-(1-azidoethenyl)-3-chlorobenzene

C8H6ClN3 — CID 118323696

IUPAC1-(1-azidoethenyl)-3-chlorobenzene
SMILESC=C(N=[N+]=[N-])c1cccc(Cl)c1
InChIInChI=1S/C8H6ClN3/c1-6(11-12-10)7-3-2-4-8(9)5-7/h2-5H,1H2
InChIKeyNGJIHWLFFHDNKR-UHFFFAOYSA-N
MW179.61 g/mol
LogP3.62
Rot. Bonds2

About 1-(1-azidoethenyl)-3-chlorobenzene

1-(1-azidoethenyl)-3-chlorobenzene (PubChem CID 118323696) has the molecular formula C8H6ClN3 and a molecular weight of 179.61 g/mol. Its IUPAC name is 1-(1-azidoethenyl)-3-chlorobenzene.

Molecular Properties

Compound Name1-(1-azidoethenyl)-3-chlorobenzene
PubChem CID118323696
Molecular FormulaC8H6ClN3
Molecular Weight179.61 g/mol
Exact Mass179.03
IUPAC Name1-(1-azidoethenyl)-3-chlorobenzene
SMILESC=C(N=[N+]=[N-])c1cccc(Cl)c1
InChIInChI=1S/C8H6ClN3/c1-6(11-12-10)7-3-2-4-8(9)5-7/h2-5H,1H2
InChIKeyNGJIHWLFFHDNKR-UHFFFAOYSA-N
XLogP3.62
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.61
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(1-azidoethenyl)-3-chlorobenzene?
The IUPAC name of 1-(1-azidoethenyl)-3-chlorobenzene (CID 118323696) is 1-(1-azidoethenyl)-3-chlorobenzene.
What is the SMILES notation for 1-(1-azidoethenyl)-3-chlorobenzene?
The canonical SMILES for 1-(1-azidoethenyl)-3-chlorobenzene is C=C(N=[N+]=[N-])c1cccc(Cl)c1.
What is the InChIKey of 1-(1-azidoethenyl)-3-chlorobenzene?
The InChIKey is NGJIHWLFFHDNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3/c1-6(11-12-10)7-3-2-4-8(9)5-7/h2-5H,1H2.
What are the key properties of 1-(1-azidoethenyl)-3-chlorobenzene?
1-(1-azidoethenyl)-3-chlorobenzene has a molecular weight of 179.61 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azidoethenyl)-3-chlorobenzene is sourced from PubChem (CID 118323696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).