2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one

C21H16N2O3 — CID 118601687

IUPAC2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O3/c24-21-19-9-5-4-8-18(19)20(16-6-2-1-3-7-16)22(21)14-15-10-12-17(13-11-15)23(25)26/h1-13,20H,14H2
InChIKeyJTQJIZGOXOVZAT-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.34
Rot. Bonds4

About 2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one

2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one (PubChem CID 118601687) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
PubChem CID118601687
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(c2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O3/c24-21-19-9-5-4-8-18(19)20(16-6-2-1-3-7-16)22(21)14-15-10-12-17(13-11-15)23(25)26/h1-13,20H,14H2
InChIKeyJTQJIZGOXOVZAT-UHFFFAOYSA-N
XLogP4.34
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one 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-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one (CID 118601687) is 2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one is O=C1c2ccccc2C(c2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one?
The InChIKey is JTQJIZGOXOVZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-21-19-9-5-4-8-18(19)20(16-6-2-1-3-7-16)22(21)14-15-10-12-17(13-11-15)23(25)26/h1-13,20H,14H2.
What are the key properties of 2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one?
2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one has a molecular weight of 344.37 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 118601687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).