diethyl 2-(2-nitrophenoxy)propanedioate

C13H15NO7 — CID 71361169

IUPACdiethyl 2-(2-nitrophenoxy)propanedioate
SMILESCCOC(=O)C(Oc1ccccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H15NO7/c1-3-19-12(15)11(13(16)20-4-2)21-10-8-6-5-7-9(10)14(17)18/h5-8,11H,3-4H2,1-2H3
InChIKeyZXDHCEDTUUKMFO-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.47
Rot. Bonds7

About diethyl 2-(2-nitrophenoxy)propanedioate

diethyl 2-(2-nitrophenoxy)propanedioate (PubChem CID 71361169) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is diethyl 2-(2-nitrophenoxy)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-nitrophenoxy)propanedioate
PubChem CID71361169
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Namediethyl 2-(2-nitrophenoxy)propanedioate
SMILESCCOC(=O)C(Oc1ccccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H15NO7/c1-3-19-12(15)11(13(16)20-4-2)21-10-8-6-5-7-9(10)14(17)18/h5-8,11H,3-4H2,1-2H3
InChIKeyZXDHCEDTUUKMFO-UHFFFAOYSA-N
XLogP1.47
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-(2-nitrophenoxy)propanedioate?
The IUPAC name of diethyl 2-(2-nitrophenoxy)propanedioate (CID 71361169) is diethyl 2-(2-nitrophenoxy)propanedioate.
What is the SMILES notation for diethyl 2-(2-nitrophenoxy)propanedioate?
The canonical SMILES for diethyl 2-(2-nitrophenoxy)propanedioate is CCOC(=O)C(Oc1ccccc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-(2-nitrophenoxy)propanedioate?
The InChIKey is ZXDHCEDTUUKMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c1-3-19-12(15)11(13(16)20-4-2)21-10-8-6-5-7-9(10)14(17)18/h5-8,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2-nitrophenoxy)propanedioate?
diethyl 2-(2-nitrophenoxy)propanedioate has a molecular weight of 297.26 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-nitrophenoxy)propanedioate is sourced from PubChem (CID 71361169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).