[(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate

C13H14N2O6 — CID 22216165

IUPAC[(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate
SMILESCC(=O)COC(=O)O/C(=N/c1ccccn1)OCC(C)=O
InChIInChI=1S/C13H14N2O6/c1-9(16)7-19-12(15-11-5-3-4-6-14-11)21-13(18)20-8-10(2)17/h3-6H,7-8H2,1-2H3/b15-12+
InChIKeyCXSPJRKZWVGQCI-NTCAYCPXSA-N
MW294.26 g/mol
LogP1.42
Rot. Bonds5

About [(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate

[(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate (PubChem CID 22216165) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is [(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate.

Molecular Properties

Compound Name[(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate
PubChem CID22216165
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name[(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate
SMILESCC(=O)COC(=O)O/C(=N/c1ccccn1)OCC(C)=O
InChIInChI=1S/C13H14N2O6/c1-9(16)7-19-12(15-11-5-3-4-6-14-11)21-13(18)20-8-10(2)17/h3-6H,7-8H2,1-2H3/b15-12+
InChIKeyCXSPJRKZWVGQCI-NTCAYCPXSA-N
XLogP1.42
TPSA104.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate?
The IUPAC name of [(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate (CID 22216165) is [(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate.
What is the SMILES notation for [(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate?
The canonical SMILES for [(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate is CC(=O)COC(=O)O/C(=N/c1ccccn1)OCC(C)=O.
What is the InChIKey of [(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate?
The InChIKey is CXSPJRKZWVGQCI-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-9(16)7-19-12(15-11-5-3-4-6-14-11)21-13(18)20-8-10(2)17/h3-6H,7-8H2,1-2H3/b15-12+.
What are the key properties of [(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate?
[(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate has a molecular weight of 294.26 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-C-(2-oxopropoxy)-N-pyridin-2-ylcarbonimidoyl] 2-oxopropyl carbonate is sourced from PubChem (CID 22216165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).