diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate

C13H19NO5 — CID 146163571

IUPACdiethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C/C(=N\O)C1C2
InChIInChI=1S/C13H19NO5/c1-3-18-11(15)13(12(16)19-4-2)7-8-5-9(13)10(6-8)14-17/h8-9,17H,3-7H2,1-2H3/b14-10+
InChIKeyGNCWTCOIJKNJLF-GXDHUFHOSA-N
MW269.30 g/mol
LogP1.36
Rot. Bonds4

About diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate

diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate (PubChem CID 146163571) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate
PubChem CID146163571
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namediethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2C/C(=N\O)C1C2
InChIInChI=1S/C13H19NO5/c1-3-18-11(15)13(12(16)19-4-2)7-8-5-9(13)10(6-8)14-17/h8-9,17H,3-7H2,1-2H3/b14-10+
InChIKeyGNCWTCOIJKNJLF-GXDHUFHOSA-N
XLogP1.36
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate?
The IUPAC name of diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate (CID 146163571) is diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate.
What is the SMILES notation for diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate?
The canonical SMILES for diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2C/C(=N\O)C1C2.
What is the InChIKey of diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate?
The InChIKey is GNCWTCOIJKNJLF-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H19NO5/c1-3-18-11(15)13(12(16)19-4-2)7-8-5-9(13)10(6-8)14-17/h8-9,17H,3-7H2,1-2H3/b14-10+.
What are the key properties of diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate?
diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate has a molecular weight of 269.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (6E)-6-hydroxyiminobicyclo[2.2.1]heptane-2,2-dicarboxylate is sourced from PubChem (CID 146163571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).