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

C21H19N3O5 — CID 110541206

IUPAC1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCOCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H19N3O5/c25-20-18(16-6-8-17(9-7-16)24(27)28)19(22-10-12-29-13-11-22)21(26)23(20)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyREPNIWZJKSPCIQ-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.21
Rot. Bonds5

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

1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541206) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541206
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCOCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H19N3O5/c25-20-18(16-6-8-17(9-7-16)24(27)28)19(22-10-12-29-13-11-22)21(26)23(20)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyREPNIWZJKSPCIQ-UHFFFAOYSA-N
XLogP2.21
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.21
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-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541041
1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541203
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886
1-benzyl-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110546476
3-(4-benzylpiperazin-1-yl)-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110541779
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866
1-ethyl-3-morpholin-4-yl-4-phenylpyrrole-2,5-dione
CID 110559416
4-[[3-(4-methylphenyl)-4-morpholin-4-yl-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
CID 110572823
3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541634
3-(3,5-dimethylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541862
3-morpholin-4-yl-4-phenyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110559143
1-(2,3-dimethylphenyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542290

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541206) is 1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCOCC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is REPNIWZJKSPCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-20-18(16-6-8-17(9-7-16)24(27)28)19(22-10-12-29-13-11-22)21(26)23(20)14-15-4-2-1-3-5-15/h1-9H,10-14H2.
What are the key properties of 1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 393.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).