1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H21N3O5 — CID 110542290

IUPAC1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CCOCC3)C2=O)c1C
InChIInChI=1S/C22H21N3O5/c1-14-4-3-5-18(15(14)2)24-21(26)19(16-6-8-17(9-7-16)25(28)29)20(22(24)27)23-10-12-30-13-11-23/h3-9H,10-13H2,1-2H3
InChIKeyWDBBDNXCVQZRAH-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.83
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542290) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542290
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CCOCC3)C2=O)c1C
InChIInChI=1S/C22H21N3O5/c1-14-4-3-5-18(15(14)2)24-21(26)19(16-6-8-17(9-7-16)25(28)29)20(22(24)27)23-10-12-30-13-11-23/h3-9H,10-13H2,1-2H3
InChIKeyWDBBDNXCVQZRAH-UHFFFAOYSA-N
XLogP2.83
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.83
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

1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542730
1-(2,3-dimethylphenyl)-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573815
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542726
3-(4-methoxyphenyl)-1-(2-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110558108
1-(2,3-dimethylphenyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110545069
3-morpholin-4-yl-4-(4-nitrophenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110542475
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110573778
N-[4-[1-(2-methylphenyl)-4-morpholin-4-yl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563681
1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541206
1-(2-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542841
1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542264
1-(2,3-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573808

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542290) is 1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CCOCC3)C2=O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is WDBBDNXCVQZRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-14-4-3-5-18(15(14)2)24-21(26)19(16-6-8-17(9-7-16)25(28)29)20(22(24)27)23-10-12-30-13-11-23/h3-9H,10-13H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 407.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).