2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione

C13H13N3O5 — CID 747319

IUPAC2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCOCC1
InChIInChI=1S/C13H13N3O5/c17-12-9-2-1-3-10(16(19)20)11(9)13(18)15(12)8-14-4-6-21-7-5-14/h1-3H,4-8H2
InChIKeyHAAATWMYWACGEI-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.48
Rot. Bonds3

About 2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione

2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione (PubChem CID 747319) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione
PubChem CID747319
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCOCC1
InChIInChI=1S/C13H13N3O5/c17-12-9-2-1-3-10(16(19)20)11(9)13(18)15(12)8-14-4-6-21-7-5-14/h1-3H,4-8H2
InChIKeyHAAATWMYWACGEI-UHFFFAOYSA-N
XLogP0.48
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.48
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

4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 35869396
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
CID 27085133
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione
CID 27078841
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076
2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione
CID 18070718
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7563739
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55307956
4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
CID 25408450

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione (CID 747319) is 2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCOCC1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione?
The InChIKey is HAAATWMYWACGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-12-9-2-1-3-10(16(19)20)11(9)13(18)15(12)8-14-4-6-21-7-5-14/h1-3H,4-8H2.
What are the key properties of 2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione?
2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione has a molecular weight of 291.26 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 747319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).