(1,4-diazido-4-phenylbut-2-enyl)benzene

C16H14N6 — CID 139947200

IUPAC(1,4-diazido-4-phenylbut-2-enyl)benzene
SMILES[N-]=[N+]=NC(C=CC(N=[N+]=[N-])c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N6/c17-21-19-15(13-7-3-1-4-8-13)11-12-16(20-22-18)14-9-5-2-6-10-14/h1-12,15-16H
InChIKeyUEQJZTOMPJPGOH-UHFFFAOYSA-N
MW290.33 g/mol
LogP5.65
Rot. Bonds6

About (1,4-diazido-4-phenylbut-2-enyl)benzene

(1,4-diazido-4-phenylbut-2-enyl)benzene (PubChem CID 139947200) has the molecular formula C16H14N6 and a molecular weight of 290.33 g/mol. Its IUPAC name is (1,4-diazido-4-phenylbut-2-enyl)benzene.

Molecular Properties

Compound Name(1,4-diazido-4-phenylbut-2-enyl)benzene
PubChem CID139947200
Molecular FormulaC16H14N6
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name(1,4-diazido-4-phenylbut-2-enyl)benzene
SMILES[N-]=[N+]=NC(C=CC(N=[N+]=[N-])c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N6/c17-21-19-15(13-7-3-1-4-8-13)11-12-16(20-22-18)14-9-5-2-6-10-14/h1-12,15-16H
InChIKeyUEQJZTOMPJPGOH-UHFFFAOYSA-N
XLogP5.65
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.33
LogP ≤ 55.65
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[azido(fluoro)methyl]benzene
CID 123240072
(1-azido-2-chloroethyl)benzene
CID 13032303
azido(phenyl)methanol
CID 59611949
[(1R)-1,3-diazido-3-phenylpropyl]benzene
CID 173489253
[azido(phenyl)methyl]benzene;molecular hydrogen
CID 167689776
1-azidoethylbenzene;rutherfordium
CID 164682977
[(2S,3S)-3-azidobutan-2-yl]benzene
CID 131049282
[(1R,2R)-1,2-diazidopropyl]benzene
CID 153288330
(1R)-2-azido-1-phenylpropan-1-ol
CID 89372094
4-[azido(phenyl)methyl]phenol
CID 134907898
(2R)-1-azido-1-phenylpropan-2-amine
CID 118411737
azido(phenyl)methanethiolate;neodymium;tritiophosphane
CID 59611950

Frequently Asked Questions

What is the IUPAC name of (1,4-diazido-4-phenylbut-2-enyl)benzene?
The IUPAC name of (1,4-diazido-4-phenylbut-2-enyl)benzene (CID 139947200) is (1,4-diazido-4-phenylbut-2-enyl)benzene.
What is the SMILES notation for (1,4-diazido-4-phenylbut-2-enyl)benzene?
The canonical SMILES for (1,4-diazido-4-phenylbut-2-enyl)benzene is [N-]=[N+]=NC(C=CC(N=[N+]=[N-])c1ccccc1)c1ccccc1.
What is the InChIKey of (1,4-diazido-4-phenylbut-2-enyl)benzene?
The InChIKey is UEQJZTOMPJPGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6/c17-21-19-15(13-7-3-1-4-8-13)11-12-16(20-22-18)14-9-5-2-6-10-14/h1-12,15-16H.
What are the key properties of (1,4-diazido-4-phenylbut-2-enyl)benzene?
(1,4-diazido-4-phenylbut-2-enyl)benzene has a molecular weight of 290.33 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-diazido-4-phenylbut-2-enyl)benzene is sourced from PubChem (CID 139947200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).