cyanomethyl ethyl carbonate

C5H7NO3 — CID 11513748

IUPACcyanomethyl ethyl carbonate
SMILESCCOC(=O)OCC#N
InChIInChI=1S/C5H7NO3/c1-2-8-5(7)9-4-3-6/h2,4H2,1H3
InChIKeyJULHQMZZESYRKQ-UHFFFAOYSA-N
MW129.12 g/mol
LogP0.68
Rot. Bonds2

About cyanomethyl ethyl carbonate

cyanomethyl ethyl carbonate (PubChem CID 11513748) has the molecular formula C5H7NO3 and a molecular weight of 129.12 g/mol. Its IUPAC name is cyanomethyl ethyl carbonate.

Molecular Properties

Compound Namecyanomethyl ethyl carbonate
PubChem CID11513748
Molecular FormulaC5H7NO3
Molecular Weight129.12 g/mol
Exact Mass129.04
IUPAC Namecyanomethyl ethyl carbonate
SMILESCCOC(=O)OCC#N
InChIInChI=1S/C5H7NO3/c1-2-8-5(7)9-4-3-6/h2,4H2,1H3
InChIKeyJULHQMZZESYRKQ-UHFFFAOYSA-N
XLogP0.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyanomethyl ethyl carbonate 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 cyanomethyl ethyl carbonate?
The IUPAC name of cyanomethyl ethyl carbonate (CID 11513748) is cyanomethyl ethyl carbonate.
What is the SMILES notation for cyanomethyl ethyl carbonate?
The canonical SMILES for cyanomethyl ethyl carbonate is CCOC(=O)OCC#N.
What is the InChIKey of cyanomethyl ethyl carbonate?
The InChIKey is JULHQMZZESYRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-2-8-5(7)9-4-3-6/h2,4H2,1H3.
What are the key properties of cyanomethyl ethyl carbonate?
cyanomethyl ethyl carbonate has a molecular weight of 129.12 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl ethyl carbonate is sourced from PubChem (CID 11513748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).