diethyl 2-(2-nitroethyl)heptanedioate

C13H23NO6 — CID 15032724

IUPACdiethyl 2-(2-nitroethyl)heptanedioate
SMILESCCOC(=O)CCCCC(CC[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H23NO6/c1-3-19-12(15)8-6-5-7-11(9-10-14(17)18)13(16)20-4-2/h11H,3-10H2,1-2H3
InChIKeyJSPYUYHGLAAWEM-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.96
Rot. Bonds11

About diethyl 2-(2-nitroethyl)heptanedioate

diethyl 2-(2-nitroethyl)heptanedioate (PubChem CID 15032724) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is diethyl 2-(2-nitroethyl)heptanedioate.

Molecular Properties

Compound Namediethyl 2-(2-nitroethyl)heptanedioate
PubChem CID15032724
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Namediethyl 2-(2-nitroethyl)heptanedioate
SMILESCCOC(=O)CCCCC(CC[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C13H23NO6/c1-3-19-12(15)8-6-5-7-11(9-10-14(17)18)13(16)20-4-2/h11H,3-10H2,1-2H3
InChIKeyJSPYUYHGLAAWEM-UHFFFAOYSA-N
XLogP1.96
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nitroethyl)heptanedioate?
The IUPAC name of diethyl 2-(2-nitroethyl)heptanedioate (CID 15032724) is diethyl 2-(2-nitroethyl)heptanedioate.
What is the SMILES notation for diethyl 2-(2-nitroethyl)heptanedioate?
The canonical SMILES for diethyl 2-(2-nitroethyl)heptanedioate is CCOC(=O)CCCCC(CC[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-(2-nitroethyl)heptanedioate?
The InChIKey is JSPYUYHGLAAWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-3-19-12(15)8-6-5-7-11(9-10-14(17)18)13(16)20-4-2/h11H,3-10H2,1-2H3.
What are the key properties of diethyl 2-(2-nitroethyl)heptanedioate?
diethyl 2-(2-nitroethyl)heptanedioate has a molecular weight of 289.33 g/mol, XLogP of 1.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-nitroethyl)heptanedioate is sourced from PubChem (CID 15032724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).