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

C17H13N3O5 — CID 691436

IUPACN-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1
InChIInChI=1S/C17H13N3O5/c21-14(18-9-11-5-2-1-3-6-11)10-19-16(22)12-7-4-8-13(20(24)25)15(12)17(19)23/h1-8H,9-10H2,(H,18,21)
InChIKeyFWUWZQIUVRXARM-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.51
Rot. Bonds5

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

N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 691436) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID691436
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC NameN-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1
InChIInChI=1S/C17H13N3O5/c21-14(18-9-11-5-2-1-3-6-11)10-19-16(22)12-7-4-8-13(20(24)25)15(12)17(19)23/h1-8H,9-10H2,(H,18,21)
InChIKeyFWUWZQIUVRXARM-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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'}

Analyze N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 691436) is N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is FWUWZQIUVRXARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c21-14(18-9-11-5-2-1-3-6-11)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 N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 339.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 691436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).