dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate

C13H15NO6 — CID 4552325

IUPACdimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate
SMILESCCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO6/c1-4-13(11(15)19-2,12(16)20-3)9-5-7-10(8-6-9)14(17)18/h5-8H,4H2,1-3H3
InChIKeyRYEBXZSAGYRIGY-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.59
Rot. Bonds5

About dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate

dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate (PubChem CID 4552325) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate
PubChem CID4552325
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namedimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate
SMILESCCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO6/c1-4-13(11(15)19-2,12(16)20-3)9-5-7-10(8-6-9)14(17)18/h5-8H,4H2,1-3H3
InChIKeyRYEBXZSAGYRIGY-UHFFFAOYSA-N
XLogP1.59
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.59
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 dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate (CID 4552325) is dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate is CCC(C(=O)OC)(C(=O)OC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate?
The InChIKey is RYEBXZSAGYRIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-4-13(11(15)19-2,12(16)20-3)9-5-7-10(8-6-9)14(17)18/h5-8H,4H2,1-3H3.
What are the key properties of dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate?
dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate has a molecular weight of 281.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethyl-2-(4-nitrophenyl)propanedioate is sourced from PubChem (CID 4552325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).