4-(9-azidononyl)-2-phenyl-1,3-dioxolane

C18H27N3O2 — CID 11109920

IUPAC4-(9-azidononyl)-2-phenyl-1,3-dioxolane
SMILES[N-]=[N+]=NCCCCCCCCCC1COC(c2ccccc2)O1
InChIInChI=1S/C18H27N3O2/c19-21-20-14-10-5-3-1-2-4-9-13-17-15-22-18(23-17)16-11-7-6-8-12-16/h6-8,11-12,17-18H,1-5,9-10,13-15H2
InChIKeyLCPLDJXGPHTZIG-UHFFFAOYSA-N
MW317.43 g/mol
LogP5.53
Rot. Bonds11

About 4-(9-azidononyl)-2-phenyl-1,3-dioxolane

4-(9-azidononyl)-2-phenyl-1,3-dioxolane (PubChem CID 11109920) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-(9-azidononyl)-2-phenyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(9-azidononyl)-2-phenyl-1,3-dioxolane
PubChem CID11109920
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name4-(9-azidononyl)-2-phenyl-1,3-dioxolane
SMILES[N-]=[N+]=NCCCCCCCCCC1COC(c2ccccc2)O1
InChIInChI=1S/C18H27N3O2/c19-21-20-14-10-5-3-1-2-4-9-13-17-15-22-18(23-17)16-11-7-6-8-12-16/h6-8,11-12,17-18H,1-5,9-10,13-15H2
InChIKeyLCPLDJXGPHTZIG-UHFFFAOYSA-N
XLogP5.53
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
aminophosphonous acid;4-(2-phenyl-1,3-dioxolan-4-yl)butan-1-ol
CID 161032649
(4S,5R)-5-azido-4-(azidomethyl)-2-phenyl-1,3-dioxane
CID 102154551
[(4S)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 10726056
5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide
CID 129036758
(6R,7S,8aS)-6-[[(6R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 90168246
(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-[[(6R,8R,8aS)-6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 90167779
5-azido-2-phenyl-1,3-dioxane
CID 59511058
4-(dodecoxymethyl)-2-phenyl-1,3-dioxolane
CID 70507208
5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide
CID 131998633
N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide
CID 131998523
7-amino-6-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 59773142

Frequently Asked Questions

What is the IUPAC name of 4-(9-azidononyl)-2-phenyl-1,3-dioxolane?
The IUPAC name of 4-(9-azidononyl)-2-phenyl-1,3-dioxolane (CID 11109920) is 4-(9-azidononyl)-2-phenyl-1,3-dioxolane.
What is the SMILES notation for 4-(9-azidononyl)-2-phenyl-1,3-dioxolane?
The canonical SMILES for 4-(9-azidononyl)-2-phenyl-1,3-dioxolane is [N-]=[N+]=NCCCCCCCCCC1COC(c2ccccc2)O1.
What is the InChIKey of 4-(9-azidononyl)-2-phenyl-1,3-dioxolane?
The InChIKey is LCPLDJXGPHTZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c19-21-20-14-10-5-3-1-2-4-9-13-17-15-22-18(23-17)16-11-7-6-8-12-16/h6-8,11-12,17-18H,1-5,9-10,13-15H2.
What are the key properties of 4-(9-azidononyl)-2-phenyl-1,3-dioxolane?
4-(9-azidononyl)-2-phenyl-1,3-dioxolane has a molecular weight of 317.43 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-azidononyl)-2-phenyl-1,3-dioxolane is sourced from PubChem (CID 11109920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).