1-(1-azidoethenyl)-4-methylbenzene

C9H9N3 — CID 13128353

IUPAC1-(1-azidoethenyl)-4-methylbenzene
SMILESC=C(N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C9H9N3/c1-7-3-5-9(6-4-7)8(2)11-12-10/h3-6H,2H2,1H3
InChIKeyVEKDDHYCIOYPHJ-UHFFFAOYSA-N
MW159.19 g/mol
LogP3.28
Rot. Bonds2

About 1-(1-azidoethenyl)-4-methylbenzene

1-(1-azidoethenyl)-4-methylbenzene (PubChem CID 13128353) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-(1-azidoethenyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-azidoethenyl)-4-methylbenzene
PubChem CID13128353
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name1-(1-azidoethenyl)-4-methylbenzene
SMILESC=C(N=[N+]=[N-])c1ccc(C)cc1
InChIInChI=1S/C9H9N3/c1-7-3-5-9(6-4-7)8(2)11-12-10/h3-6H,2H2,1H3
InChIKeyVEKDDHYCIOYPHJ-UHFFFAOYSA-N
XLogP3.28
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 53.28
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)-4-methylbenzene?
The IUPAC name of 1-(1-azidoethenyl)-4-methylbenzene (CID 13128353) is 1-(1-azidoethenyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-azidoethenyl)-4-methylbenzene?
The canonical SMILES for 1-(1-azidoethenyl)-4-methylbenzene is C=C(N=[N+]=[N-])c1ccc(C)cc1.
What is the InChIKey of 1-(1-azidoethenyl)-4-methylbenzene?
The InChIKey is VEKDDHYCIOYPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-7-3-5-9(6-4-7)8(2)11-12-10/h3-6H,2H2,1H3.
What are the key properties of 1-(1-azidoethenyl)-4-methylbenzene?
1-(1-azidoethenyl)-4-methylbenzene has a molecular weight of 159.19 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azidoethenyl)-4-methylbenzene is sourced from PubChem (CID 13128353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).