2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione

C21H19N3O6 — CID 2833968

IUPAC2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESO=C(C(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)N1CCOCC1
InChIInChI=1S/C21H19N3O6/c25-19-16-3-1-2-4-17(16)20(26)23(19)18(21(27)22-9-11-30-12-10-22)13-14-5-7-15(8-6-14)24(28)29/h1-8,18H,9-13H2
InChIKeyTVUZQZKYWYADOX-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.66
Rot. Bonds5

About 2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 2833968) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID2833968
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESO=C(C(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)N1CCOCC1
InChIInChI=1S/C21H19N3O6/c25-19-16-3-1-2-4-17(16)20(26)23(19)18(21(27)22-9-11-30-12-10-22)13-14-5-7-15(8-6-14)24(28)29/h1-8,18H,9-13H2
InChIKeyTVUZQZKYWYADOX-UHFFFAOYSA-N
XLogP1.66
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione (CID 2833968) is 2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione is O=C(C(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O)N1CCOCC1.
What is the InChIKey of 2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is TVUZQZKYWYADOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c25-19-16-3-1-2-4-17(16)20(26)23(19)18(21(27)22-9-11-30-12-10-22)13-14-5-7-15(8-6-14)24(28)29/h1-8,18H,9-13H2.
What are the key properties of 2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 409.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-morpholin-4-yl-3-(4-nitrophenyl)-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 2833968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).