4-(isocyanatomethyl)octyl cyanate

C11H18N2O2 — CID 87687453

IUPAC4-(isocyanatomethyl)octyl cyanate
SMILESCCCCC(CCCOC#N)CN=C=O
InChIInChI=1S/C11H18N2O2/c1-2-3-5-11(8-13-10-14)6-4-7-15-9-12/h11H,2-8H2,1H3
InChIKeySBZSSMJNUBUSEI-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.41
Rot. Bonds9

About 4-(isocyanatomethyl)octyl cyanate

4-(isocyanatomethyl)octyl cyanate (PubChem CID 87687453) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-(isocyanatomethyl)octyl cyanate.

Molecular Properties

Compound Name4-(isocyanatomethyl)octyl cyanate
PubChem CID87687453
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-(isocyanatomethyl)octyl cyanate
SMILESCCCCC(CCCOC#N)CN=C=O
InChIInChI=1S/C11H18N2O2/c1-2-3-5-11(8-13-10-14)6-4-7-15-9-12/h11H,2-8H2,1H3
InChIKeySBZSSMJNUBUSEI-UHFFFAOYSA-N
XLogP2.41
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(isocyanatomethyl)octyl cyanate?
The IUPAC name of 4-(isocyanatomethyl)octyl cyanate (CID 87687453) is 4-(isocyanatomethyl)octyl cyanate.
What is the SMILES notation for 4-(isocyanatomethyl)octyl cyanate?
The canonical SMILES for 4-(isocyanatomethyl)octyl cyanate is CCCCC(CCCOC#N)CN=C=O.
What is the InChIKey of 4-(isocyanatomethyl)octyl cyanate?
The InChIKey is SBZSSMJNUBUSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-2-3-5-11(8-13-10-14)6-4-7-15-9-12/h11H,2-8H2,1H3.
What are the key properties of 4-(isocyanatomethyl)octyl cyanate?
4-(isocyanatomethyl)octyl cyanate has a molecular weight of 210.28 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanatomethyl)octyl cyanate is sourced from PubChem (CID 87687453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).