diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate

C22H20N2O8 — CID 163875137

IUPACdiethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(C(=O)OCC)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C22H20N2O8/c1-3-31-20(27)22(21(28)32-4-2,13-14-8-6-5-7-9-14)23-18(25)16-11-10-15(24(29)30)12-17(16)19(23)26/h5-12H,3-4,13H2,1-2H3
InChIKeyPOFOCZFESFKQRS-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.30
Rot. Bonds8

About diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate

diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate (PubChem CID 163875137) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate
PubChem CID163875137
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Namediethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(C(=O)OCC)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C22H20N2O8/c1-3-31-20(27)22(21(28)32-4-2,13-14-8-6-5-7-9-14)23-18(25)16-11-10-15(24(29)30)12-17(16)19(23)26/h5-12H,3-4,13H2,1-2H3
InChIKeyPOFOCZFESFKQRS-UHFFFAOYSA-N
XLogP2.30
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(S)-Ethyl 2-(1,3-dioxoisoindolin-2-yl)-3-(4-nitrophenyl)propanoate
CID 21116223
Ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 86569
2-(4-nitrophenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 3143229
2-(5-Nitro-1,3-dioxoisoindol-2-yl)ethyl acetate
CID 745302
(5-Nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid ethyl ester
CID 784823
Methyl 2-(5-nitro-1,3-dioxoisoindolin-2-yl)acetate
CID 1356358
(2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 1125809
Methyl 6-nitro-3-oxo-1-phenylisoindoline-1-carboxylate
CID 176522445
(2-Fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796962
Ethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 81298553
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate
CID 101052026
2-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl propanoate
CID 871445

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate?
The IUPAC name of diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate (CID 163875137) is diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate is CCOC(=O)C(Cc1ccccc1)(C(=O)OCC)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate?
The InChIKey is POFOCZFESFKQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O8/c1-3-31-20(27)22(21(28)32-4-2,13-14-8-6-5-7-9-14)23-18(25)16-11-10-15(24(29)30)12-17(16)19(23)26/h5-12H,3-4,13H2,1-2H3.
What are the key properties of diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate?
diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate has a molecular weight of 440.41 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate is sourced from PubChem (CID 163875137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).