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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).