3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide

C17H13N3O5 — CID 2788208

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O5/c21-15(18-13-7-3-4-8-14(13)20(24)25)9-10-19-16(22)11-5-1-2-6-12(11)17(19)23/h1-8H,9-10H2,(H,18,21)
InChIKeyAHMNIEJHBAPISR-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.22
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide

3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide (PubChem CID 2788208) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
PubChem CID2788208
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O5/c21-15(18-13-7-3-4-8-14(13)20(24)25)9-10-19-16(22)11-5-1-2-6-12(11)17(19)23/h1-8H,9-10H2,(H,18,21)
InChIKeyAHMNIEJHBAPISR-UHFFFAOYSA-N
XLogP2.22
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate
CID 7375552
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
N-(2-methyl-3-nitrophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 17358854
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-nitrophenyl)propanamide
CID 3118346
3-(5-nitro-2-oxo-1-pyridinyl)-N-(2-nitrophenyl)propanamide
CID 52569963
N-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
3-[(4R)-4-butyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)propanamide
CID 100728562
6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide
CID 4756464
3-(2,5-dioxopyrrolidin-1-yl)-N'-(2-nitrophenyl)propanehydrazide
CID 39969414

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide (CID 2788208) is 3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide is O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide?
The InChIKey is AHMNIEJHBAPISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c21-15(18-13-7-3-4-8-14(13)20(24)25)9-10-19-16(22)11-5-1-2-6-12(11)17(19)23/h1-8H,9-10H2,(H,18,21).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide has a molecular weight of 339.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 2788208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).