[8-isocyanato-4-(isocyanatomethyl)octyl] cyanate

C12H17N3O3 — CID 58091743

IUPAC[8-isocyanato-4-(isocyanatomethyl)octyl] cyanate
SMILESN#COCCCC(CCCCN=C=O)CN=C=O
InChIInChI=1S/C12H17N3O3/c13-9-18-7-3-5-12(8-15-11-17)4-1-2-6-14-10-16/h12H,1-8H2
InChIKeySIUZZVGYYHEPGH-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.72
Rot. Bonds11

About [8-isocyanato-4-(isocyanatomethyl)octyl] cyanate

[8-isocyanato-4-(isocyanatomethyl)octyl] cyanate (PubChem CID 58091743) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [8-isocyanato-4-(isocyanatomethyl)octyl] cyanate.

Molecular Properties

Compound Name[8-isocyanato-4-(isocyanatomethyl)octyl] cyanate
PubChem CID58091743
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[8-isocyanato-4-(isocyanatomethyl)octyl] cyanate
SMILESN#COCCCC(CCCCN=C=O)CN=C=O
InChIInChI=1S/C12H17N3O3/c13-9-18-7-3-5-12(8-15-11-17)4-1-2-6-14-10-16/h12H,1-8H2
InChIKeySIUZZVGYYHEPGH-UHFFFAOYSA-N
XLogP1.72
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.72
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'}

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Frequently Asked Questions

What is the IUPAC name of [8-isocyanato-4-(isocyanatomethyl)octyl] cyanate?
The IUPAC name of [8-isocyanato-4-(isocyanatomethyl)octyl] cyanate (CID 58091743) is [8-isocyanato-4-(isocyanatomethyl)octyl] cyanate.
What is the SMILES notation for [8-isocyanato-4-(isocyanatomethyl)octyl] cyanate?
The canonical SMILES for [8-isocyanato-4-(isocyanatomethyl)octyl] cyanate is N#COCCCC(CCCCN=C=O)CN=C=O.
What is the InChIKey of [8-isocyanato-4-(isocyanatomethyl)octyl] cyanate?
The InChIKey is SIUZZVGYYHEPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-9-18-7-3-5-12(8-15-11-17)4-1-2-6-14-10-16/h12H,1-8H2.
What are the key properties of [8-isocyanato-4-(isocyanatomethyl)octyl] cyanate?
[8-isocyanato-4-(isocyanatomethyl)octyl] cyanate has a molecular weight of 251.29 g/mol, XLogP of 1.72, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-isocyanato-4-(isocyanatomethyl)octyl] cyanate is sourced from PubChem (CID 58091743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).