isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine

C11H11N7O2 — CID 23338132

IUPACisoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H5NO2.C3H6N6/c10-7-5-3-1-2-4-6(5)8(11)9-7;4-1-7-2(5)9-3(6)8-1/h1-4H,(H,9,10,11);(H6,4,5,6,7,8,9)
InChIKeyYIQBUGYKMKWBHV-UHFFFAOYSA-N
MW273.26 g/mol
LogP-0.81
Rot. Bonds

About isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine

isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine (PubChem CID 23338132) has the molecular formula C11H11N7O2 and a molecular weight of 273.26 g/mol. Its IUPAC name is isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Nameisoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine
PubChem CID23338132
Molecular FormulaC11H11N7O2
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Nameisoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C8H5NO2.C3H6N6/c10-7-5-3-1-2-4-6(5)8(11)9-7;4-1-7-2(5)9-3(6)8-1/h1-4H,(H,9,10,11);(H6,4,5,6,7,8,9)
InChIKeyYIQBUGYKMKWBHV-UHFFFAOYSA-N
XLogP-0.81
TPSA162.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine (CID 23338132) is isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(N)n1.O=C1NC(=O)c2ccccc21.
What is the InChIKey of isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine?
The InChIKey is YIQBUGYKMKWBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.C3H6N6/c10-7-5-3-1-2-4-6(5)8(11)9-7;4-1-7-2(5)9-3(6)8-1/h1-4H,(H,9,10,11);(H6,4,5,6,7,8,9).
What are the key properties of isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine?
isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine has a molecular weight of 273.26 g/mol, XLogP of -0.81, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for isoindole-1,3-dione;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 23338132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).