cyanomethyl isocyanomethyl carbonate

C5H4N2O3 — CID 123800148

IUPACcyanomethyl isocyanomethyl carbonate
SMILES[C-]#[N+]COC(=O)OCC#N
InChIInChI=1S/C5H4N2O3/c1-7-4-10-5(8)9-3-2-6/h3-4H2
InChIKeyJXJQNBRZMXXXFB-UHFFFAOYSA-N
MW140.10 g/mol
LogP0.54
Rot. Bonds2

About cyanomethyl isocyanomethyl carbonate

cyanomethyl isocyanomethyl carbonate (PubChem CID 123800148) has the molecular formula C5H4N2O3 and a molecular weight of 140.10 g/mol. Its IUPAC name is cyanomethyl isocyanomethyl carbonate.

Molecular Properties

Compound Namecyanomethyl isocyanomethyl carbonate
PubChem CID123800148
Molecular FormulaC5H4N2O3
Molecular Weight140.10 g/mol
Exact Mass140.02
IUPAC Namecyanomethyl isocyanomethyl carbonate
SMILES[C-]#[N+]COC(=O)OCC#N
InChIInChI=1S/C5H4N2O3/c1-7-4-10-5(8)9-3-2-6/h3-4H2
InChIKeyJXJQNBRZMXXXFB-UHFFFAOYSA-N
XLogP0.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl isocyanomethyl carbonate?
The IUPAC name of cyanomethyl isocyanomethyl carbonate (CID 123800148) is cyanomethyl isocyanomethyl carbonate.
What is the SMILES notation for cyanomethyl isocyanomethyl carbonate?
The canonical SMILES for cyanomethyl isocyanomethyl carbonate is [C-]#[N+]COC(=O)OCC#N.
What is the InChIKey of cyanomethyl isocyanomethyl carbonate?
The InChIKey is JXJQNBRZMXXXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3/c1-7-4-10-5(8)9-3-2-6/h3-4H2.
What are the key properties of cyanomethyl isocyanomethyl carbonate?
cyanomethyl isocyanomethyl carbonate has a molecular weight of 140.10 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl isocyanomethyl carbonate is sourced from PubChem (CID 123800148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).