diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate

C17H21NO7 — CID 135000428

IUPACdiethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)CC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21NO7/c1-4-24-16(20)15(17(21)25-5-2)11(3)10-14(19)12-8-6-7-9-13(12)18(22)23/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyCPTXWVVTXFRZHD-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.55
Rot. Bonds9

About diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate

diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate (PubChem CID 135000428) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate
PubChem CID135000428
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Namediethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)CC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21NO7/c1-4-24-16(20)15(17(21)25-5-2)11(3)10-14(19)12-8-6-7-9-13(12)18(22)23/h6-9,11,15H,4-5,10H2,1-3H3
InChIKeyCPTXWVVTXFRZHD-UHFFFAOYSA-N
XLogP2.55
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.55
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-nitrobenzoyl)propanedioate
CID 5002686
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
2-nitro-N'-propylbenzenecarboximidamide
CID 63181586
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate (CID 135000428) is diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)CC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate?
The InChIKey is CPTXWVVTXFRZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7/c1-4-24-16(20)15(17(21)25-5-2)11(3)10-14(19)12-8-6-7-9-13(12)18(22)23/h6-9,11,15H,4-5,10H2,1-3H3.
What are the key properties of diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate?
diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate has a molecular weight of 351.36 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(2-nitrophenyl)-4-oxobutan-2-yl]propanedioate is sourced from PubChem (CID 135000428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).