2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione

C19H15N3O7 — CID 15999173

IUPAC2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
SMILESO=C1c2cc(N3CCOCC3)c([N+](=O)[O-])cc2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15N3O7/c23-18-12-8-14(20-3-5-27-6-4-20)15(22(25)26)9-13(12)19(24)21(18)11-1-2-16-17(7-11)29-10-28-16/h1-2,7-9H,3-6,10H2
InChIKeyNUSQRUNNZPJZHE-UHFFFAOYSA-N
MW397.34 g/mol
LogP1.96
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione

2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione (PubChem CID 15999173) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
PubChem CID15999173
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
SMILESO=C1c2cc(N3CCOCC3)c([N+](=O)[O-])cc2C(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H15N3O7/c23-18-12-8-14(20-3-5-27-6-4-20)15(22(25)26)9-13(12)19(24)21(18)11-1-2-16-17(7-11)29-10-28-16/h1-2,7-9H,3-6,10H2
InChIKeyNUSQRUNNZPJZHE-UHFFFAOYSA-N
XLogP1.96
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 51.96
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-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 15995995
2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione
CID 23827000
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione
CID 15993434
1-(6-nitro-1,3-benzodioxol-5-yl)pyrrolidine
CID 39732315
2-[(4-methoxyphenyl)methyl]-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
CID 46374605
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780819
N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 39952080
(3R)-1-(1,3-benzodioxol-5-yl)-3-morpholin-4-ylpyrrolidine-2,5-dione
CID 7126435
4-[2-(1,3-benzodioxol-5-yl)-1,3-dioxoisoindole-5-carbonyl]benzoate
CID 2185642
4-(4-iodo-3-nitrophenyl)morpholine
CID 121330336
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione (CID 15999173) is 2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione is O=C1c2cc(N3CCOCC3)c([N+](=O)[O-])cc2C(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
The InChIKey is NUSQRUNNZPJZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7/c23-18-12-8-14(20-3-5-27-6-4-20)15(22(25)26)9-13(12)19(24)21(18)11-1-2-16-17(7-11)29-10-28-16/h1-2,7-9H,3-6,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione has a molecular weight of 397.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione is sourced from PubChem (CID 15999173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).