5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione

C16H14N2O2 — CID 3244287

IUPAC5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1C
InChIInChI=1S/C16H14N2O2/c1-9-3-5-12(7-10(9)2)18-15(19)13-6-4-11(17)8-14(13)16(18)20/h3-8H,17H2,1-2H3
InChIKeyOXHUKLPNXVCKLP-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.69
Rot. Bonds1

About 5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione

5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione (PubChem CID 3244287) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione
PubChem CID3244287
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1C
InChIInChI=1S/C16H14N2O2/c1-9-3-5-12(7-10(9)2)18-15(19)13-6-4-11(17)8-14(13)16(18)20/h3-8H,17H2,1-2H3
InChIKeyOXHUKLPNXVCKLP-UHFFFAOYSA-N
XLogP2.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione (CID 3244287) is 5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(N)cc3C2=O)cc1C.
What is the InChIKey of 5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione?
The InChIKey is OXHUKLPNXVCKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-9-3-5-12(7-10(9)2)18-15(19)13-6-4-11(17)8-14(13)16(18)20/h3-8H,17H2,1-2H3.
What are the key properties of 5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione?
5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione has a molecular weight of 266.30 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3,4-dimethylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 3244287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).