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

C12H17N3O3 — CID 176726503

IUPAC[8-cyanato-4-(isocyanatomethyl)octyl] cyanate
SMILESN#COCCCCC(CCCOC#N)CN=C=O
InChIInChI=1S/C12H17N3O3/c13-9-17-6-2-1-4-12(8-15-11-16)5-3-7-18-10-14/h12H,1-8H2
InChIKeyWOVSKBIWSOYSQT-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.88
Rot. Bonds11

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

[8-cyanato-4-(isocyanatomethyl)octyl] cyanate (PubChem CID 176726503) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [8-cyanato-4-(isocyanatomethyl)octyl] cyanate.

Molecular Properties

Compound Name[8-cyanato-4-(isocyanatomethyl)octyl] cyanate
PubChem CID176726503
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[8-cyanato-4-(isocyanatomethyl)octyl] cyanate
SMILESN#COCCCCC(CCCOC#N)CN=C=O
InChIInChI=1S/C12H17N3O3/c13-9-17-6-2-1-4-12(8-15-11-16)5-3-7-18-10-14/h12H,1-8H2
InChIKeyWOVSKBIWSOYSQT-UHFFFAOYSA-N
XLogP1.88
TPSA95.47 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 ≤ 51.88
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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Related Compounds

[7-[(4-ethenylphenyl)carbamoylamino]-4-(isocyanatomethyl)heptyl] cyanate
CID 58114794
1-isocyanato-2-(isocyanatomethyl)heptane
CID 159176194
4-isocyanatononadecyl cyanate
CID 162472649
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
4-(cyanatomethyl)octyl cyanate
CID 166683935
1-isocyanato-4-(isocyanatomethyl)heptane
CID 141070671
4-(isocyanatomethyl)octane;isocyanic acid
CID 172743047
2-[3-(2-isocyanatoethylsulfanyl)-2-(2-isocyanatoethylsulfanylmethyl)propyl]sulfanylethyl cyanate
CID 159541871
7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
CID 150454558
2-chloro-3-isocyanatopropanenitrile
CID 12568233
1-isocyanato-2-(isocyanatomethyl)pentane
CID 89070001
3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate
CID 146514002

Frequently Asked Questions

What is the IUPAC name of [8-cyanato-4-(isocyanatomethyl)octyl] cyanate?
The IUPAC name of [8-cyanato-4-(isocyanatomethyl)octyl] cyanate (CID 176726503) is [8-cyanato-4-(isocyanatomethyl)octyl] cyanate.
What is the SMILES notation for [8-cyanato-4-(isocyanatomethyl)octyl] cyanate?
The canonical SMILES for [8-cyanato-4-(isocyanatomethyl)octyl] cyanate is N#COCCCCC(CCCOC#N)CN=C=O.
What is the InChIKey of [8-cyanato-4-(isocyanatomethyl)octyl] cyanate?
The InChIKey is WOVSKBIWSOYSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-9-17-6-2-1-4-12(8-15-11-16)5-3-7-18-10-14/h12H,1-8H2.
What are the key properties of [8-cyanato-4-(isocyanatomethyl)octyl] cyanate?
[8-cyanato-4-(isocyanatomethyl)octyl] cyanate has a molecular weight of 251.29 g/mol, XLogP of 1.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-cyanato-4-(isocyanatomethyl)octyl] cyanate is sourced from PubChem (CID 176726503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).