[11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate

C15H23N3O3 — CID 134164341

IUPAC[11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate
SMILESN#COCCCCCC(CCCCCN=C=O)CN=C=O
InChIInChI=1S/C15H23N3O3/c16-12-21-10-6-2-4-8-15(11-18-14-20)7-3-1-5-9-17-13-19/h15H,1-11H2
InChIKeyGCKZVMMIFIMEHY-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.89
Rot. Bonds14

About [11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate

[11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate (PubChem CID 134164341) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is [11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate.

Molecular Properties

Compound Name[11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate
PubChem CID134164341
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name[11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate
SMILESN#COCCCCCC(CCCCCN=C=O)CN=C=O
InChIInChI=1S/C15H23N3O3/c16-12-21-10-6-2-4-8-15(11-18-14-20)7-3-1-5-9-17-13-19/h15H,1-11H2
InChIKeyGCKZVMMIFIMEHY-UHFFFAOYSA-N
XLogP2.89
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate 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 [11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate?
The IUPAC name of [11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate (CID 134164341) is [11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate.
What is the SMILES notation for [11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate?
The canonical SMILES for [11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate is N#COCCCCCC(CCCCCN=C=O)CN=C=O.
What is the InChIKey of [11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate?
The InChIKey is GCKZVMMIFIMEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c16-12-21-10-6-2-4-8-15(11-18-14-20)7-3-1-5-9-17-13-19/h15H,1-11H2.
What are the key properties of [11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate?
[11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate has a molecular weight of 293.37 g/mol, XLogP of 2.89, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-isocyanato-6-(isocyanatomethyl)undecyl] cyanate is sourced from PubChem (CID 134164341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).