1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H22N4O4 — CID 110542730

IUPAC1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C22H22N4O4/c1-15-5-3-4-6-18(15)25-21(27)19(16-7-9-17(10-8-16)26(29)30)20(22(25)28)24-13-11-23(2)12-14-24/h3-10H,11-14H2,1-2H3
InChIKeyHXQZFGYCDNNEET-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.44
Rot. Bonds4

About 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542730) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542730
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(C)CC2)C1=O
InChIInChI=1S/C22H22N4O4/c1-15-5-3-4-6-18(15)25-21(27)19(16-7-9-17(10-8-16)26(29)30)20(22(25)28)24-13-11-23(2)12-14-24/h3-10H,11-14H2,1-2H3
InChIKeyHXQZFGYCDNNEET-UHFFFAOYSA-N
XLogP2.44
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.44
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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542726
1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542290
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542026
1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542264
1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542841
1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110585754
1-(2-methylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574602
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541523
3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542741
1-(2-ethoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542064
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545763
3-(4-methoxyphenyl)-1-(2-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110558108

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542730) is 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(C)CC2)C1=O.
What is the InChIKey of 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is HXQZFGYCDNNEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-15-5-3-4-6-18(15)25-21(27)19(16-7-9-17(10-8-16)26(29)30)20(22(25)28)24-13-11-23(2)12-14-24/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 406.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).