cyanomethyl methyl carbonate

C4H5NO3 — CID 86052384

IUPACcyanomethyl methyl carbonate
SMILESCOC(=O)OCC#N
InChIInChI=1S/C4H5NO3/c1-7-4(6)8-3-2-5/h3H2,1H3
InChIKeyVNXKSZSSGFHENP-UHFFFAOYSA-N
MW115.09 g/mol
LogP0.29
Rot. Bonds1

About cyanomethyl methyl carbonate

cyanomethyl methyl carbonate (PubChem CID 86052384) has the molecular formula C4H5NO3 and a molecular weight of 115.09 g/mol. Its IUPAC name is cyanomethyl methyl carbonate.

Molecular Properties

Compound Namecyanomethyl methyl carbonate
PubChem CID86052384
Molecular FormulaC4H5NO3
Molecular Weight115.09 g/mol
Exact Mass115.03
IUPAC Namecyanomethyl methyl carbonate
SMILESCOC(=O)OCC#N
InChIInChI=1S/C4H5NO3/c1-7-4(6)8-3-2-5/h3H2,1H3
InChIKeyVNXKSZSSGFHENP-UHFFFAOYSA-N
XLogP0.29
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.09
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl methyl carbonate?
The IUPAC name of cyanomethyl methyl carbonate (CID 86052384) is cyanomethyl methyl carbonate.
What is the SMILES notation for cyanomethyl methyl carbonate?
The canonical SMILES for cyanomethyl methyl carbonate is COC(=O)OCC#N.
What is the InChIKey of cyanomethyl methyl carbonate?
The InChIKey is VNXKSZSSGFHENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3/c1-7-4(6)8-3-2-5/h3H2,1H3.
What are the key properties of cyanomethyl methyl carbonate?
cyanomethyl methyl carbonate has a molecular weight of 115.09 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl methyl carbonate is sourced from PubChem (CID 86052384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).