3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide

C17H13N3O5 — CID 718182

IUPAC3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1
InChIInChI=1S/C17H13N3O5/c21-14(18-11-5-2-1-3-6-11)9-10-19-16(22)12-7-4-8-13(20(24)25)15(12)17(19)23/h1-8H,9-10H2,(H,18,21)
InChIKeyVUJFULRJRZLXJB-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.22
Rot. Bonds5

About 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide

3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide (PubChem CID 718182) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide.

Molecular Properties

Compound Name3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
PubChem CID718182
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1
InChIInChI=1S/C17H13N3O5/c21-14(18-11-5-2-1-3-6-11)9-10-19-16(22)12-7-4-8-13(20(24)25)15(12)17(19)23/h1-8H,9-10H2,(H,18,21)
InChIKeyVUJFULRJRZLXJB-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

N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318
N-(3-cyanophenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7930040
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19170047
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
CID 2788208
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide?
The IUPAC name of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide (CID 718182) is 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide.
What is the SMILES notation for 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide?
The canonical SMILES for 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide is O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1.
What is the InChIKey of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide?
The InChIKey is VUJFULRJRZLXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c21-14(18-11-5-2-1-3-6-11)9-10-19-16(22)12-7-4-8-13(20(24)25)15(12)17(19)23/h1-8H,9-10H2,(H,18,21).
What are the key properties of 3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide?
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide 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-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide is sourced from PubChem (CID 718182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).