5-nitro-2-(4-propylphenyl)isoindole-1,3-dione

C17H14N2O4 — CID 67045729

IUPAC5-nitro-2-(4-propylphenyl)isoindole-1,3-dione
SMILESCCCc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C17H14N2O4/c1-2-3-11-4-6-12(7-5-11)18-16(20)14-9-8-13(19(22)23)10-15(14)17(18)21/h4-10H,2-3H2,1H3
InChIKeyKPYZSEHZINPIJU-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.35
Rot. Bonds4

About 5-nitro-2-(4-propylphenyl)isoindole-1,3-dione

5-nitro-2-(4-propylphenyl)isoindole-1,3-dione (PubChem CID 67045729) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-nitro-2-(4-propylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-(4-propylphenyl)isoindole-1,3-dione
PubChem CID67045729
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name5-nitro-2-(4-propylphenyl)isoindole-1,3-dione
SMILESCCCc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C17H14N2O4/c1-2-3-11-4-6-12(7-5-11)18-16(20)14-9-8-13(19(22)23)10-15(14)17(18)21/h4-10H,2-3H2,1H3
InChIKeyKPYZSEHZINPIJU-UHFFFAOYSA-N
XLogP3.35
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-nitro-2-(4-propylphenyl)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 5-nitro-2-(4-propylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-(4-propylphenyl)isoindole-1,3-dione (CID 67045729) is 5-nitro-2-(4-propylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-(4-propylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-(4-propylphenyl)isoindole-1,3-dione is CCCc1ccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 5-nitro-2-(4-propylphenyl)isoindole-1,3-dione?
The InChIKey is KPYZSEHZINPIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-2-3-11-4-6-12(7-5-11)18-16(20)14-9-8-13(19(22)23)10-15(14)17(18)21/h4-10H,2-3H2,1H3.
What are the key properties of 5-nitro-2-(4-propylphenyl)isoindole-1,3-dione?
5-nitro-2-(4-propylphenyl)isoindole-1,3-dione has a molecular weight of 310.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4-propylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 67045729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).