4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione

C10H5Br4NO2 — CID 18544658

IUPAC4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione
SMILESCCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C10H5Br4NO2/c1-2-15-9(16)3-4(10(15)17)6(12)8(14)7(13)5(3)11/h2H2,1H3
InChIKeyPQDUQLDDKAKBIL-UHFFFAOYSA-N
MW490.77 g/mol
LogP4.35
Rot. Bonds1

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

4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione (PubChem CID 18544658) has the molecular formula C10H5Br4NO2 and a molecular weight of 490.77 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione
PubChem CID18544658
Molecular FormulaC10H5Br4NO2
Molecular Weight490.77 g/mol
Exact Mass486.71
IUPAC Name4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione
SMILESCCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C10H5Br4NO2/c1-2-15-9(16)3-4(10(15)17)6(12)8(14)7(13)5(3)11/h2H2,1H3
InChIKeyPQDUQLDDKAKBIL-UHFFFAOYSA-N
XLogP4.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.77
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethylisoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione (CID 18544658) is 4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione is CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione?
The InChIKey is PQDUQLDDKAKBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Br4NO2/c1-2-15-9(16)3-4(10(15)17)6(12)8(14)7(13)5(3)11/h2H2,1H3.
What are the key properties of 4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione?
4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione has a molecular weight of 490.77 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-2-ethylisoindole-1,3-dione is sourced from PubChem (CID 18544658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).