diethyl 2-methyl-2-nitropropanedioate

C8H13NO6 — CID 4111365

IUPACdiethyl 2-methyl-2-nitropropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO6/c1-4-14-6(10)8(3,9(12)13)7(11)15-5-2/h4-5H2,1-3H3
InChIKeySEWLYOPSOGRGBR-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.15
Rot. Bonds5

About diethyl 2-methyl-2-nitropropanedioate

diethyl 2-methyl-2-nitropropanedioate (PubChem CID 4111365) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is diethyl 2-methyl-2-nitropropanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-nitropropanedioate
PubChem CID4111365
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Namediethyl 2-methyl-2-nitropropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO6/c1-4-14-6(10)8(3,9(12)13)7(11)15-5-2/h4-5H2,1-3H3
InChIKeySEWLYOPSOGRGBR-UHFFFAOYSA-N
XLogP0.15
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.15
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-methyl-2-nitropropanedioate?
The IUPAC name of diethyl 2-methyl-2-nitropropanedioate (CID 4111365) is diethyl 2-methyl-2-nitropropanedioate.
What is the SMILES notation for diethyl 2-methyl-2-nitropropanedioate?
The canonical SMILES for diethyl 2-methyl-2-nitropropanedioate is CCOC(=O)C(C)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of diethyl 2-methyl-2-nitropropanedioate?
The InChIKey is SEWLYOPSOGRGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6/c1-4-14-6(10)8(3,9(12)13)7(11)15-5-2/h4-5H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-nitropropanedioate?
diethyl 2-methyl-2-nitropropanedioate has a molecular weight of 219.19 g/mol, XLogP of 0.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-nitropropanedioate is sourced from PubChem (CID 4111365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).