2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide

C18H15N3O6 — CID 8520446

IUPAC2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCOc1ccccc1
InChIInChI=1S/C18H15N3O6/c22-16(19-8-9-27-13-4-2-1-3-5-13)11-20-17(23)14-7-6-12(21(25)26)10-15(14)18(20)24/h1-7,10H,8-9,11H2,(H,19,22)
InChIKeyIZPDOMJSOBXLLZ-UHFFFAOYSA-N
MW369.33 g/mol
LogP1.39
Rot. Bonds7

About 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide

2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide (PubChem CID 8520446) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
PubChem CID8520446
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCOc1ccccc1
InChIInChI=1S/C18H15N3O6/c22-16(19-8-9-27-13-4-2-1-3-5-13)11-20-17(23)14-7-6-12(21(25)26)10-15(14)18(20)24/h1-7,10H,8-9,11H2,(H,19,22)
InChIKeyIZPDOMJSOBXLLZ-UHFFFAOYSA-N
XLogP1.39
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108538248
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
butyl N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574073
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
2-(4-methylphenoxy)ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796898
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-(2-ethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1300340
N-[2-(3,5-dimethylphenoxy)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19171375
[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl] acetate
CID 17341865
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide (CID 8520446) is 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCOc1ccccc1.
What is the InChIKey of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide?
The InChIKey is IZPDOMJSOBXLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c22-16(19-8-9-27-13-4-2-1-3-5-13)11-20-17(23)14-7-6-12(21(25)26)10-15(14)18(20)24/h1-7,10H,8-9,11H2,(H,19,22).
What are the key properties of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide?
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide has a molecular weight of 369.33 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 8520446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).