5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione

C25H21ClN4O4 — CID 15993434

IUPAC5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3cc(N4CCN(c5ccccc5Cl)CC4)c([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C25H21ClN4O4/c1-16-6-8-17(9-7-16)29-24(31)18-14-22(23(30(33)34)15-19(18)25(29)32)28-12-10-27(11-13-28)21-5-3-2-4-20(21)26/h2-9,14-15H,10-13H2,1H3
InChIKeyXFYCTCDIXXVZOO-UHFFFAOYSA-N
MW476.92 g/mol
LogP4.68
Rot. Bonds4

About 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione

5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione (PubChem CID 15993434) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione
PubChem CID15993434
Molecular FormulaC25H21ClN4O4
Molecular Weight476.92 g/mol
Exact Mass476.13
IUPAC Name5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3cc(N4CCN(c5ccccc5Cl)CC4)c([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C25H21ClN4O4/c1-16-6-8-17(9-7-16)29-24(31)18-14-22(23(30(33)34)15-19(18)25(29)32)28-12-10-27(11-13-28)21-5-3-2-4-20(21)26/h2-9,14-15H,10-13H2,1H3
InChIKeyXFYCTCDIXXVZOO-UHFFFAOYSA-N
XLogP4.68
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.68
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

2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione
CID 23827000
2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 15995995
5,6-dichloro-2-(4-methylphenyl)isoindole-1,3-dione
CID 818224
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate
CID 92697806
2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 15999173
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 27155798
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid
CID 118026042
2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
CID 168519853
5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57029310
2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole
CID 5013770

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione?
The IUPAC name of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione (CID 15993434) is 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione.
What is the SMILES notation for 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione?
The canonical SMILES for 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione is Cc1ccc(N2C(=O)c3cc(N4CCN(c5ccccc5Cl)CC4)c([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione?
The InChIKey is XFYCTCDIXXVZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-16-6-8-17(9-7-16)29-24(31)18-14-22(23(30(33)34)15-19(18)25(29)32)28-12-10-27(11-13-28)21-5-3-2-4-20(21)26/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione?
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione has a molecular weight of 476.92 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione is sourced from PubChem (CID 15993434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).