2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione

C20H19N3O6 — CID 46374605

IUPAC2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C20H19N3O6/c1-28-14-4-2-13(3-5-14)12-22-19(24)15-10-17(21-6-8-29-9-7-21)18(23(26)27)11-16(15)20(22)25/h2-5,10-11H,6-9,12H2,1H3
InChIKeyFMAJEAQCIQHZCL-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.24
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione

2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione (PubChem CID 46374605) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
PubChem CID46374605
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
SMILESCOc1ccc(CN2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C20H19N3O6/c1-28-14-4-2-13(3-5-14)12-22-19(24)15-10-17(21-6-8-29-9-7-21)18(23(26)27)11-16(15)20(22)25/h2-5,10-11H,6-9,12H2,1H3
InChIKeyFMAJEAQCIQHZCL-UHFFFAOYSA-N
XLogP2.24
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 15995995
N-[(6-methoxynaphthalen-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 16962073
2-(4-methoxyphenoxy)-N-(4-morpholin-4-yl-3-nitrophenyl)acetamide
CID 17127200
4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127079
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonylindole-2,3-dione
CID 42624536
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
1,3-dibenzyl-5-morpholin-4-yl-6-nitrobenzimidazol-2-one
CID 3094159
2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 15999173
N-(3-bromo-4-morpholin-4-ylphenyl)-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 17220784
4-(2-bromo-4-methoxy-6-nitrophenyl)morpholine
CID 50879637
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione (CID 46374605) is 2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione is COc1ccc(CN2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
The InChIKey is FMAJEAQCIQHZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-28-14-4-2-13(3-5-14)12-22-19(24)15-10-17(21-6-8-29-9-7-21)18(23(26)27)11-16(15)20(22)25/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione has a molecular weight of 397.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione is sourced from PubChem (CID 46374605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).