4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione

C13H4Br4N2O2 — CID 1089418

IUPAC4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione
SMILESO=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1c1ccccn1
InChIInChI=1S/C13H4Br4N2O2/c14-8-6-7(9(15)11(17)10(8)16)13(21)19(12(6)20)5-3-1-2-4-18-5/h1-4H
InChIKeyPPCMRBQEVVWHDH-UHFFFAOYSA-N
MW539.80 g/mol
LogP4.93
Rot. Bonds1

About 4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione

4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione (PubChem CID 1089418) has the molecular formula C13H4Br4N2O2 and a molecular weight of 539.80 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione
PubChem CID1089418
Molecular FormulaC13H4Br4N2O2
Molecular Weight539.80 g/mol
Exact Mass535.70
IUPAC Name4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione
SMILESO=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1c1ccccn1
InChIInChI=1S/C13H4Br4N2O2/c14-8-6-7(9(15)11(17)10(8)16)13(21)19(12(6)20)5-3-1-2-4-18-5/h1-4H
InChIKeyPPCMRBQEVVWHDH-UHFFFAOYSA-N
XLogP4.93
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.80
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione (CID 1089418) is 4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione is O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1c1ccccn1.
What is the InChIKey of 4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione?
The InChIKey is PPCMRBQEVVWHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Br4N2O2/c14-8-6-7(9(15)11(17)10(8)16)13(21)19(12(6)20)5-3-1-2-4-18-5/h1-4H.
What are the key properties of 4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione?
4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione has a molecular weight of 539.80 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-2-pyridin-2-ylisoindole-1,3-dione is sourced from PubChem (CID 1089418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).