4-nitro-2-(1-phenylethyl)isoindole-1,3-dione

C16H12N2O4 — CID 2827467

IUPAC4-nitro-2-(1-phenylethyl)isoindole-1,3-dione
SMILESCC(c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C16H12N2O4/c1-10(11-6-3-2-4-7-11)17-15(19)12-8-5-9-13(18(21)22)14(12)16(17)20/h2-10H,1H3
InChIKeyZQYVFBYTYFPDJZ-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.95
Rot. Bonds3

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

4-nitro-2-(1-phenylethyl)isoindole-1,3-dione (PubChem CID 2827467) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-nitro-2-(1-phenylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-(1-phenylethyl)isoindole-1,3-dione
PubChem CID2827467
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-nitro-2-(1-phenylethyl)isoindole-1,3-dione
SMILESCC(c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C16H12N2O4/c1-10(11-6-3-2-4-7-11)17-15(19)12-8-5-9-13(18(21)22)14(12)16(17)20/h2-10H,1H3
InChIKeyZQYVFBYTYFPDJZ-UHFFFAOYSA-N
XLogP2.95
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(1-phenylethyl)isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-(1-phenylethyl)isoindole-1,3-dione (CID 2827467) is 4-nitro-2-(1-phenylethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-(1-phenylethyl)isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-(1-phenylethyl)isoindole-1,3-dione is CC(c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 4-nitro-2-(1-phenylethyl)isoindole-1,3-dione?
The InChIKey is ZQYVFBYTYFPDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-10(11-6-3-2-4-7-11)17-15(19)12-8-5-9-13(18(21)22)14(12)16(17)20/h2-10H,1H3.
What are the key properties of 4-nitro-2-(1-phenylethyl)isoindole-1,3-dione?
4-nitro-2-(1-phenylethyl)isoindole-1,3-dione has a molecular weight of 296.28 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(1-phenylethyl)isoindole-1,3-dione is sourced from PubChem (CID 2827467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).