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

C16H17Br4NO2 — CID 170847907

IUPAC4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C16H17Br4NO2/c1-2-3-4-5-6-7-8-21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h2-8H2,1H3
InChIKeyOBBIPEVHADJFOX-UHFFFAOYSA-N
MW574.93 g/mol
LogP6.69
Rot. Bonds7

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

4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione (PubChem CID 170847907) has the molecular formula C16H17Br4NO2 and a molecular weight of 574.93 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione
PubChem CID170847907
Molecular FormulaC16H17Br4NO2
Molecular Weight574.93 g/mol
Exact Mass570.80
IUPAC Name4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C16H17Br4NO2/c1-2-3-4-5-6-7-8-21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h2-8H2,1H3
InChIKeyOBBIPEVHADJFOX-UHFFFAOYSA-N
XLogP6.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.93
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-octylisoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione (CID 170847907) is 4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione is CCCCCCCCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione?
The InChIKey is OBBIPEVHADJFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br4NO2/c1-2-3-4-5-6-7-8-21-15(22)9-10(16(21)23)12(18)14(20)13(19)11(9)17/h2-8H2,1H3.
What are the key properties of 4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione?
4,5,6,7-tetrabromo-2-octylisoindole-1,3-dione has a molecular weight of 574.93 g/mol, XLogP of 6.69, 7 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-octylisoindole-1,3-dione is sourced from PubChem (CID 170847907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).