2-cyanatoethyl 2,6-dicyanatohexanoate

C11H13N3O5 — CID 139335827

IUPAC2-cyanatoethyl 2,6-dicyanatohexanoate
SMILESN#COCCCCC(OC#N)C(=O)OCCOC#N
InChIInChI=1S/C11H13N3O5/c12-7-16-4-2-1-3-10(19-9-14)11(15)18-6-5-17-8-13/h10H,1-6H2
InChIKeyKZIVDJWKHBXIKE-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.56
Rot. Bonds10

About 2-cyanatoethyl 2,6-dicyanatohexanoate

2-cyanatoethyl 2,6-dicyanatohexanoate (PubChem CID 139335827) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-cyanatoethyl 2,6-dicyanatohexanoate.

Molecular Properties

Compound Name2-cyanatoethyl 2,6-dicyanatohexanoate
PubChem CID139335827
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name2-cyanatoethyl 2,6-dicyanatohexanoate
SMILESN#COCCCCC(OC#N)C(=O)OCCOC#N
InChIInChI=1S/C11H13N3O5/c12-7-16-4-2-1-3-10(19-9-14)11(15)18-6-5-17-8-13/h10H,1-6H2
InChIKeyKZIVDJWKHBXIKE-UHFFFAOYSA-N
XLogP0.56
TPSA125.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dicyanatohexanoyloxy)propyl 2,6-dicyanatohexanoate
CID 146514002
2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate
CID 146514007
ethyl 2,6-dicyanatohexanoate
CID 118634131
1-cyanatopropyl 2,5-dicyanatopentanoate
CID 146513957
2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate
CID 146513939
2-cyanatooctanoic acid
CID 146513999
2-cyanatoethyl 2-hydroxyprop-2-enoate
CID 171814373
4-(2,2-dicyanoacetyl)oxybutyl 2,2-dicyanoacetate
CID 21429616
[8-cyanato-4-(isocyanatomethyl)octyl] cyanate
CID 176726503
3-cyanatopropyl prop-2-enoate
CID 54399248
2-prop-2-enoyloxyethyl 7-cyanatoheptanoate
CID 129107802
2-prop-2-enoyloxyethyl 6-cyanatohexanoate
CID 129129909

Frequently Asked Questions

What is the IUPAC name of 2-cyanatoethyl 2,6-dicyanatohexanoate?
The IUPAC name of 2-cyanatoethyl 2,6-dicyanatohexanoate (CID 139335827) is 2-cyanatoethyl 2,6-dicyanatohexanoate.
What is the SMILES notation for 2-cyanatoethyl 2,6-dicyanatohexanoate?
The canonical SMILES for 2-cyanatoethyl 2,6-dicyanatohexanoate is N#COCCCCC(OC#N)C(=O)OCCOC#N.
What is the InChIKey of 2-cyanatoethyl 2,6-dicyanatohexanoate?
The InChIKey is KZIVDJWKHBXIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5/c12-7-16-4-2-1-3-10(19-9-14)11(15)18-6-5-17-8-13/h10H,1-6H2.
What are the key properties of 2-cyanatoethyl 2,6-dicyanatohexanoate?
2-cyanatoethyl 2,6-dicyanatohexanoate has a molecular weight of 267.24 g/mol, XLogP of 0.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanatoethyl 2,6-dicyanatohexanoate is sourced from PubChem (CID 139335827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).