4-amino-2-benzylisoindole-1,3-dione

C15H12N2O2 — CID 7109240

IUPAC4-amino-2-benzylisoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C15H12N2O2/c16-12-8-4-7-11-13(12)15(19)17(14(11)18)9-10-5-2-1-3-6-10/h1-8H,9,16H2
InChIKeyBOEKGECXVFTDEX-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.07
Rot. Bonds2

About 4-amino-2-benzylisoindole-1,3-dione

4-amino-2-benzylisoindole-1,3-dione (PubChem CID 7109240) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-amino-2-benzylisoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-benzylisoindole-1,3-dione
PubChem CID7109240
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name4-amino-2-benzylisoindole-1,3-dione
SMILESNc1cccc2c1C(=O)N(Cc1ccccc1)C2=O
InChIInChI=1S/C15H12N2O2/c16-12-8-4-7-11-13(12)15(19)17(14(11)18)9-10-5-2-1-3-6-10/h1-8H,9,16H2
InChIKeyBOEKGECXVFTDEX-UHFFFAOYSA-N
XLogP2.07
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.07
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 4-amino-2-benzylisoindole-1,3-dione?
The IUPAC name of 4-amino-2-benzylisoindole-1,3-dione (CID 7109240) is 4-amino-2-benzylisoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-benzylisoindole-1,3-dione?
The canonical SMILES for 4-amino-2-benzylisoindole-1,3-dione is Nc1cccc2c1C(=O)N(Cc1ccccc1)C2=O.
What is the InChIKey of 4-amino-2-benzylisoindole-1,3-dione?
The InChIKey is BOEKGECXVFTDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c16-12-8-4-7-11-13(12)15(19)17(14(11)18)9-10-5-2-1-3-6-10/h1-8H,9,16H2.
What are the key properties of 4-amino-2-benzylisoindole-1,3-dione?
4-amino-2-benzylisoindole-1,3-dione has a molecular weight of 252.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzylisoindole-1,3-dione is sourced from PubChem (CID 7109240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).