[2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate

C20H15N3O8 — CID 2165745

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O8/c24-16(12-4-3-5-13(8-12)23(29)30)11-31-18(26)9-21-17(25)10-22-19(27)14-6-1-2-7-15(14)20(22)28/h1-8H,9-11H2,(H,21,25)
InChIKeyAGJBCVULVQCCCS-UHFFFAOYSA-N
MW425.35 g/mol
LogP0.73
Rot. Bonds8

About [2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate

[2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate (PubChem CID 2165745) has the molecular formula C20H15N3O8 and a molecular weight of 425.35 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
PubChem CID2165745
Molecular FormulaC20H15N3O8
Molecular Weight425.35 g/mol
Exact Mass425.09
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O8/c24-16(12-4-3-5-13(8-12)23(29)30)11-31-18(26)9-21-17(25)10-22-19(27)14-6-1-2-7-15(14)20(22)28/h1-8H,9-11H2,(H,21,25)
InChIKeyAGJBCVULVQCCCS-UHFFFAOYSA-N
XLogP0.73
TPSA152.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate (CID 2165745) is [2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate is O=C(CN1C(=O)c2ccccc2C1=O)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
The InChIKey is AGJBCVULVQCCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O8/c24-16(12-4-3-5-13(8-12)23(29)30)11-31-18(26)9-21-17(25)10-22-19(27)14-6-1-2-7-15(14)20(22)28/h1-8H,9-11H2,(H,21,25).
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate?
[2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate has a molecular weight of 425.35 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate is sourced from PubChem (CID 2165745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).