diethyl 2-(2-nitrobenzoyl)propanedioate

C14H15NO7 — CID 5002686

IUPACdiethyl 2-(2-nitrobenzoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO7/c1-3-21-13(17)11(14(18)22-4-2)12(16)9-7-5-6-8-10(9)15(19)20/h5-8,11H,3-4H2,1-2H3
InChIKeyLXZPRMYHTALASD-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.52
Rot. Bonds7

About diethyl 2-(2-nitrobenzoyl)propanedioate

diethyl 2-(2-nitrobenzoyl)propanedioate (PubChem CID 5002686) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is diethyl 2-(2-nitrobenzoyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-nitrobenzoyl)propanedioate
PubChem CID5002686
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Namediethyl 2-(2-nitrobenzoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO7/c1-3-21-13(17)11(14(18)22-4-2)12(16)9-7-5-6-8-10(9)15(19)20/h5-8,11H,3-4H2,1-2H3
InChIKeyLXZPRMYHTALASD-UHFFFAOYSA-N
XLogP1.52
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.52
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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Related Compounds

diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate
CID 135000428
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid
CID 71120461
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 2-ethyl-3-[(2-nitrobenzoyl)hydrazinylidene]butanoate
CID 2858115
(2-nitrophenyl) hexadecanoate
CID 4072416

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-nitrobenzoyl)propanedioate?
The IUPAC name of diethyl 2-(2-nitrobenzoyl)propanedioate (CID 5002686) is diethyl 2-(2-nitrobenzoyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-nitrobenzoyl)propanedioate?
The canonical SMILES for diethyl 2-(2-nitrobenzoyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of diethyl 2-(2-nitrobenzoyl)propanedioate?
The InChIKey is LXZPRMYHTALASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7/c1-3-21-13(17)11(14(18)22-4-2)12(16)9-7-5-6-8-10(9)15(19)20/h5-8,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2-nitrobenzoyl)propanedioate?
diethyl 2-(2-nitrobenzoyl)propanedioate has a molecular weight of 309.27 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-nitrobenzoyl)propanedioate is sourced from PubChem (CID 5002686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).