2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione

C21H16N2O3 — CID 87452515

IUPAC2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione
SMILESCN(Oc1ccccc1N1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H16N2O3/c1-22(15-9-3-2-4-10-15)26-19-14-8-7-13-18(19)23-20(24)16-11-5-6-12-17(16)21(23)25/h2-14H,1H3
InChIKeyCVKTWDHCNCUASR-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.92
Rot. Bonds4

About 2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione

2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione (PubChem CID 87452515) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione
PubChem CID87452515
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione
SMILESCN(Oc1ccccc1N1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C21H16N2O3/c1-22(15-9-3-2-4-10-15)26-19-14-8-7-13-18(19)23-20(24)16-11-5-6-12-17(16)21(23)25/h2-14H,1H3
InChIKeyCVKTWDHCNCUASR-UHFFFAOYSA-N
XLogP3.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione (CID 87452515) is 2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione is CN(Oc1ccccc1N1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione?
The InChIKey is CVKTWDHCNCUASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-22(15-9-3-2-4-10-15)26-19-14-8-7-13-18(19)23-20(24)16-11-5-6-12-17(16)21(23)25/h2-14H,1H3.
What are the key properties of 2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione?
2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione has a molecular weight of 344.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-methylanilino)oxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 87452515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).