2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate

C21H19N3O7 — CID 5182164

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O7/c25-19-15-3-1-2-4-16(15)20(26)23(19)9-12-31-21(27)14-5-6-17(18(13-14)24(28)29)22-7-10-30-11-8-22/h1-6,13H,7-12H2
InChIKeyWUVFLNNIBDXCQF-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.88
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 5182164) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID5182164
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O7/c25-19-15-3-1-2-4-16(15)20(26)23(19)9-12-31-21(27)14-5-6-17(18(13-14)24(28)29)22-7-10-30-11-8-22/h1-6,13H,7-12H2
InChIKeyWUVFLNNIBDXCQF-UHFFFAOYSA-N
XLogP1.88
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2,6-dichlorophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 7890013
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 29169236
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
3-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl 3,5-dinitrobenzoate
CID 6737605
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 42982960
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 3267336
4-morpholin-4-yl-3-nitro-N-phenylmethoxybenzamide
CID 18139156
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780819
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate (CID 5182164) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is WUVFLNNIBDXCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7/c25-19-15-3-1-2-4-16(15)20(26)23(19)9-12-31-21(27)14-5-6-17(18(13-14)24(28)29)22-7-10-30-11-8-22/h1-6,13H,7-12H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 425.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 5182164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).