2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione

C17H14N2O5 — CID 824082

IUPAC2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione
SMILESCc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O5/c1-11-6-7-15(14(10-11)19(22)23)24-9-8-18-16(20)12-4-2-3-5-13(12)17(18)21/h2-7,10H,8-9H2,1H3
InChIKeyAIWKKFFJZDQGND-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.58
Rot. Bonds5

About 2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione

2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione (PubChem CID 824082) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione
PubChem CID824082
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione
SMILESCc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N2O5/c1-11-6-7-15(14(10-11)19(22)23)24-9-8-18-16(20)12-4-2-3-5-13(12)17(18)21/h2-7,10H,8-9H2,1H3
InChIKeyAIWKKFFJZDQGND-UHFFFAOYSA-N
XLogP2.58
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-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-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione (CID 824082) is 2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione is Cc1ccc(OCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione?
The InChIKey is AIWKKFFJZDQGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-11-6-7-15(14(10-11)19(22)23)24-9-8-18-16(20)12-4-2-3-5-13(12)17(18)21/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione?
2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione has a molecular weight of 326.31 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-2-nitrophenoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 824082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).