ethyl cyanate;methane

C37H64N12O12 — CID 157371162

IUPACethyl cyanate;methane
SMILESC.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N
InChIInChI=1S/12C3H5NO.CH4/c12*1-2-5-3-4;/h12*2H2,1H3;1H4
InChIKeyBJTYPJBJSYGVSG-UHFFFAOYSA-N
MW868.99 g/mol
LogP6.68
Rot. Bonds12

About ethyl cyanate;methane

ethyl cyanate;methane (PubChem CID 157371162) has the molecular formula C37H64N12O12 and a molecular weight of 868.99 g/mol. Its IUPAC name is ethyl cyanate;methane.

Molecular Properties

Compound Nameethyl cyanate;methane
PubChem CID157371162
Molecular FormulaC37H64N12O12
Molecular Weight868.99 g/mol
Exact Mass868.48
IUPAC Nameethyl cyanate;methane
SMILESC.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N
InChIInChI=1S/12C3H5NO.CH4/c12*1-2-5-3-4;/h12*2H2,1H3;1H4
InChIKeyBJTYPJBJSYGVSG-UHFFFAOYSA-N
XLogP6.68
TPSA396.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.99
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze ethyl cyanate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl cyanate;methane?
The IUPAC name of ethyl cyanate;methane (CID 157371162) is ethyl cyanate;methane.
What is the SMILES notation for ethyl cyanate;methane?
The canonical SMILES for ethyl cyanate;methane is C.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.CCOC#N.
What is the InChIKey of ethyl cyanate;methane?
The InChIKey is BJTYPJBJSYGVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/12C3H5NO.CH4/c12*1-2-5-3-4;/h12*2H2,1H3;1H4.
What are the key properties of ethyl cyanate;methane?
ethyl cyanate;methane has a molecular weight of 868.99 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl cyanate;methane is sourced from PubChem (CID 157371162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).