N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine

C16H15NO2 — CID 14593231

IUPACN-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine
SMILESC1#CC(=Nc2ccccc2)C#CCOCCCOC1
InChIInChI=1S/C16H15NO2/c1-2-7-15(8-3-1)17-16-9-4-11-18-13-6-14-19-12-5-10-16/h1-3,7-8H,6,11-14H2
InChIKeyZBCDLSWPFIZHOR-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.20
Rot. Bonds1

About N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine

N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine (PubChem CID 14593231) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine.

Molecular Properties

Compound NameN-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine
PubChem CID14593231
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC NameN-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine
SMILESC1#CC(=Nc2ccccc2)C#CCOCCCOC1
InChIInChI=1S/C16H15NO2/c1-2-7-15(8-3-1)17-16-9-4-11-18-13-6-14-19-12-5-10-16/h1-3,7-8H,6,11-14H2
InChIKeyZBCDLSWPFIZHOR-UHFFFAOYSA-N
XLogP2.20
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine?
The IUPAC name of N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine (CID 14593231) is N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine.
What is the SMILES notation for N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine?
The canonical SMILES for N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine is C1#CC(=Nc2ccccc2)C#CCOCCCOC1.
What is the InChIKey of N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine?
The InChIKey is ZBCDLSWPFIZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-2-7-15(8-3-1)17-16-9-4-11-18-13-6-14-19-12-5-10-16/h1-3,7-8H,6,11-14H2.
What are the key properties of N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine?
N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine has a molecular weight of 253.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1,5-dioxacyclododeca-7,10-diyn-9-imine is sourced from PubChem (CID 14593231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).