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

C19H17N3O5 — CID 15995995

IUPAC2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C19H17N3O5/c1-12-2-4-13(5-3-12)21-18(23)14-10-16(20-6-8-27-9-7-20)17(22(25)26)11-15(14)19(21)24/h2-5,10-11H,6-9H2,1H3
InChIKeyXLYLBKLHESPKJL-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.54
Rot. Bonds3

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

2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione (PubChem CID 15995995) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
PubChem CID15995995
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C19H17N3O5/c1-12-2-4-13(5-3-12)21-18(23)14-10-16(20-6-8-27-9-7-20)17(22(25)26)11-15(14)19(21)24/h2-5,10-11H,6-9H2,1H3
InChIKeyXLYLBKLHESPKJL-UHFFFAOYSA-N
XLogP2.54
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
The IUPAC name of 2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione (CID 15995995) is 2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione is Cc1ccc(N2C(=O)c3cc(N4CCOCC4)c([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
The InChIKey is XLYLBKLHESPKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-12-2-4-13(5-3-12)21-18(23)14-10-16(20-6-8-27-9-7-20)17(22(25)26)11-15(14)19(21)24/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione?
2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione has a molecular weight of 367.36 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-morpholin-4-yl-6-nitroisoindole-1,3-dione is sourced from PubChem (CID 15995995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).