dicyanomethoxycarbonyloxyperoxy ethyl carbonate

C7H6N2O8 — CID 54060362

IUPACdicyanomethoxycarbonyloxyperoxy ethyl carbonate
SMILESCCOC(=O)OOOOC(=O)OC(C#N)C#N
InChIInChI=1S/C7H6N2O8/c1-2-12-6(10)14-16-17-15-7(11)13-5(3-8)4-9/h5H,2H2,1H3
InChIKeyLZGREIHLWKBRSY-UHFFFAOYSA-N
MW246.13 g/mol
LogP0.51
Rot. Bonds5

About dicyanomethoxycarbonyloxyperoxy ethyl carbonate

dicyanomethoxycarbonyloxyperoxy ethyl carbonate (PubChem CID 54060362) has the molecular formula C7H6N2O8 and a molecular weight of 246.13 g/mol. Its IUPAC name is dicyanomethoxycarbonyloxyperoxy ethyl carbonate.

Molecular Properties

Compound Namedicyanomethoxycarbonyloxyperoxy ethyl carbonate
PubChem CID54060362
Molecular FormulaC7H6N2O8
Molecular Weight246.13 g/mol
Exact Mass246.01
IUPAC Namedicyanomethoxycarbonyloxyperoxy ethyl carbonate
SMILESCCOC(=O)OOOOC(=O)OC(C#N)C#N
InChIInChI=1S/C7H6N2O8/c1-2-12-6(10)14-16-17-15-7(11)13-5(3-8)4-9/h5H,2H2,1H3
InChIKeyLZGREIHLWKBRSY-UHFFFAOYSA-N
XLogP0.51
TPSA137.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-cyano-3-methylbutyl] ethyl carbonate
CID 102577018
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
ethyl 1-thiocyanatoethyl carbonate
CID 14026954
dicyanomethyl 2-cyanopropanoate
CID 87563787
1-cyano-3-ethoxy-3-oxopropane-1-sulfonic acid
CID 53248160
[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11310993
CID 175796855
CID 175796855
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
ethyl 2-cyano-2-(hydroxyamino)acetate;uranium
CID 170168118
diethyl 2,4-dicyanopentanedioate
CID 15932776
[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
CID 6955332

Frequently Asked Questions

What is the IUPAC name of dicyanomethoxycarbonyloxyperoxy ethyl carbonate?
The IUPAC name of dicyanomethoxycarbonyloxyperoxy ethyl carbonate (CID 54060362) is dicyanomethoxycarbonyloxyperoxy ethyl carbonate.
What is the SMILES notation for dicyanomethoxycarbonyloxyperoxy ethyl carbonate?
The canonical SMILES for dicyanomethoxycarbonyloxyperoxy ethyl carbonate is CCOC(=O)OOOOC(=O)OC(C#N)C#N.
What is the InChIKey of dicyanomethoxycarbonyloxyperoxy ethyl carbonate?
The InChIKey is LZGREIHLWKBRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O8/c1-2-12-6(10)14-16-17-15-7(11)13-5(3-8)4-9/h5H,2H2,1H3.
What are the key properties of dicyanomethoxycarbonyloxyperoxy ethyl carbonate?
dicyanomethoxycarbonyloxyperoxy ethyl carbonate has a molecular weight of 246.13 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicyanomethoxycarbonyloxyperoxy ethyl carbonate is sourced from PubChem (CID 54060362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).