2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione

C25H22N4O4 — CID 23827000

IUPAC2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3cc(N4CCN(c5ccccc5)CC4)c([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C25H22N4O4/c1-17-7-9-19(10-8-17)28-24(30)20-15-22(23(29(32)33)16-21(20)25(28)31)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3
InChIKeyPNLWWAYEUNHVHG-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.03
Rot. Bonds4

About 2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione

2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione (PubChem CID 23827000) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione
PubChem CID23827000
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3cc(N4CCN(c5ccccc5)CC4)c([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C25H22N4O4/c1-17-7-9-19(10-8-17)28-24(30)20-15-22(23(29(32)33)16-21(20)25(28)31)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3
InChIKeyPNLWWAYEUNHVHG-UHFFFAOYSA-N
XLogP4.03
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione
CID 15993434
2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 15995995
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate
CID 92697806
4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid
CID 118026042
2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 15999173
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5204139
(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365193
(3S)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697621

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione?
The IUPAC name of 2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione (CID 23827000) is 2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione is Cc1ccc(N2C(=O)c3cc(N4CCN(c5ccccc5)CC4)c([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione?
The InChIKey is PNLWWAYEUNHVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-17-7-9-19(10-8-17)28-24(30)20-15-22(23(29(32)33)16-21(20)25(28)31)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione?
2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione has a molecular weight of 442.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 23827000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).