2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione

C21H15N3O4 — CID 1373043

IUPAC2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CNc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H15N3O4/c25-20-18-3-1-2-4-19(18)21(26)23(20)13-22-16-9-5-14(6-10-16)15-7-11-17(12-8-15)24(27)28/h1-12,22H,13H2
InChIKeyNILHAGBKQBYQMA-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.93
Rot. Bonds5

About 2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione

2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione (PubChem CID 1373043) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
PubChem CID1373043
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CNc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H15N3O4/c25-20-18-3-1-2-4-19(18)21(26)23(20)13-22-16-9-5-14(6-10-16)15-7-11-17(12-8-15)24(27)28/h1-12,22H,13H2
InChIKeyNILHAGBKQBYQMA-UHFFFAOYSA-N
XLogP3.93
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.93
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 2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

4-nitro-2-[(4-nitroanilino)methyl]isoindole-1,3-dione
CID 21177353
2-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione
CID 5202744
2-[(4-phenoxyanilino)methyl]isoindole-1,3-dione
CID 708373
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
CID 5278728
2-[(4-ethylanilino)methyl]-4-nitroisoindole-1,3-dione
CID 21203254
1-[[4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]methyl]pyrrolidine-2,5-dione
CID 19024263
2-[(4-propanoylanilino)methyl]isoindole-1,3-dione
CID 134086677
3-[(4-nitroanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3746334
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate
CID 2301689
2-(2,3-dioxoindol-1-yl)-N-(4-nitrophenyl)acetamide
CID 3704400

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione (CID 1373043) is 2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CNc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione?
The InChIKey is NILHAGBKQBYQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c25-20-18-3-1-2-4-19(18)21(26)23(20)13-22-16-9-5-14(6-10-16)15-7-11-17(12-8-15)24(27)28/h1-12,22H,13H2.
What are the key properties of 2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione?
2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione has a molecular weight of 373.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 1373043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).