ethyl cyanate;propane

C6H13NO — CID 158731613

IUPACethyl cyanate;propane
SMILESCCC.CCOC#N
InChIInChI=1S/C3H5NO.C3H8/c1-2-5-3-4;1-3-2/h2H2,1H3;3H2,1-2H3
InChIKeyILDXLRRDIWTWAM-UHFFFAOYSA-N
MW115.18 g/mol
LogP1.92
Rot. Bonds1

About ethyl cyanate;propane

ethyl cyanate;propane (PubChem CID 158731613) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is ethyl cyanate;propane.

Molecular Properties

Compound Nameethyl cyanate;propane
PubChem CID158731613
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Nameethyl cyanate;propane
SMILESCCC.CCOC#N
InChIInChI=1S/C3H5NO.C3H8/c1-2-5-3-4;1-3-2/h2H2,1H3;3H2,1-2H3
InChIKeyILDXLRRDIWTWAM-UHFFFAOYSA-N
XLogP1.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl cyanate;propane?
The IUPAC name of ethyl cyanate;propane (CID 158731613) is ethyl cyanate;propane.
What is the SMILES notation for ethyl cyanate;propane?
The canonical SMILES for ethyl cyanate;propane is CCC.CCOC#N.
What is the InChIKey of ethyl cyanate;propane?
The InChIKey is ILDXLRRDIWTWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO.C3H8/c1-2-5-3-4;1-3-2/h2H2,1H3;3H2,1-2H3.
What are the key properties of ethyl cyanate;propane?
ethyl cyanate;propane has a molecular weight of 115.18 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl cyanate;propane is sourced from PubChem (CID 158731613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).