diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate

C12H21NO6 — CID 13172866

IUPACdiethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C12H21NO6/c1-6-12(9(14)18-7-2,10(15)19-8-3)11(4,5)13(16)17/h6-8H2,1-5H3
InChIKeyYEKSSQDGSDJTCZ-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.56
Rot. Bonds7

About diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate

diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate (PubChem CID 13172866) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate
PubChem CID13172866
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Namediethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C12H21NO6/c1-6-12(9(14)18-7-2,10(15)19-8-3)11(4,5)13(16)17/h6-8H2,1-5H3
InChIKeyYEKSSQDGSDJTCZ-UHFFFAOYSA-N
XLogP1.56
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-2-(2-nitropropan-2-yl)propanedioate?
The IUPAC name of diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate (CID 13172866) is diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate is CCOC(=O)C(CC)(C(=O)OCC)C(C)(C)[N+](=O)[O-].
What is the InChIKey of diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate?
The InChIKey is YEKSSQDGSDJTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-6-12(9(14)18-7-2,10(15)19-8-3)11(4,5)13(16)17/h6-8H2,1-5H3.
What are the key properties of diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate?
diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate has a molecular weight of 275.30 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate is sourced from PubChem (CID 13172866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).