5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate

C17H28N2O2 — CID 139418620

IUPAC5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate
SMILESCCC(CCC(C)OC#N)CC1CCCC(OC#N)CC1
InChIInChI=1S/C17H28N2O2/c1-3-15(8-7-14(2)20-12-18)11-16-5-4-6-17(10-9-16)21-13-19/h14-17H,3-11H2,1-2H3
InChIKeyIKAVZVOHBOJEST-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.52
Rot. Bonds8

About 5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate

5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate (PubChem CID 139418620) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate.

Molecular Properties

Compound Name5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate
PubChem CID139418620
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate
SMILESCCC(CCC(C)OC#N)CC1CCCC(OC#N)CC1
InChIInChI=1S/C17H28N2O2/c1-3-15(8-7-14(2)20-12-18)11-16-5-4-6-17(10-9-16)21-13-19/h14-17H,3-11H2,1-2H3
InChIKeyIKAVZVOHBOJEST-UHFFFAOYSA-N
XLogP4.52
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate?
The IUPAC name of 5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate (CID 139418620) is 5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate.
What is the SMILES notation for 5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate?
The canonical SMILES for 5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate is CCC(CCC(C)OC#N)CC1CCCC(OC#N)CC1.
What is the InChIKey of 5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate?
The InChIKey is IKAVZVOHBOJEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-3-15(8-7-14(2)20-12-18)11-16-5-4-6-17(10-9-16)21-13-19/h14-17H,3-11H2,1-2H3.
What are the key properties of 5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate?
5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate has a molecular weight of 292.42 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanatocycloheptyl)methyl]heptan-2-yl cyanate is sourced from PubChem (CID 139418620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).