4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione

C18H14Br4N2O2 — CID 3459617

IUPAC4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIInChI=1S/C18H14Br4N2O2/c1-3-23(4-2)9-5-7-10(8-6-9)24-17(25)11-12(18(24)26)14(20)16(22)15(21)13(11)19/h5-8H,3-4H2,1-2H3
InChIKeyBEQLJHKGVHHNTE-UHFFFAOYSA-N
MW609.94 g/mol
LogP6.38
Rot. Bonds4

About 4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione

4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione (PubChem CID 3459617) has the molecular formula C18H14Br4N2O2 and a molecular weight of 609.94 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione
PubChem CID3459617
Molecular FormulaC18H14Br4N2O2
Molecular Weight609.94 g/mol
Exact Mass605.78
IUPAC Name4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIInChI=1S/C18H14Br4N2O2/c1-3-23(4-2)9-5-7-10(8-6-9)24-17(25)11-12(18(24)26)14(20)16(22)15(21)13(11)19/h5-8H,3-4H2,1-2H3
InChIKeyBEQLJHKGVHHNTE-UHFFFAOYSA-N
XLogP6.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-(diethylamino)phenyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione (CID 3459617) is 4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione is CCN(CC)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1.
What is the InChIKey of 4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione?
The InChIKey is BEQLJHKGVHHNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br4N2O2/c1-3-23(4-2)9-5-7-10(8-6-9)24-17(25)11-12(18(24)26)14(20)16(22)15(21)13(11)19/h5-8H,3-4H2,1-2H3.
What are the key properties of 4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione?
4,5,6,7-tetrabromo-2-[4-(diethylamino)phenyl]isoindole-1,3-dione has a molecular weight of 609.94 g/mol, XLogP of 6.38, 4 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-[4-(diethylamino)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 3459617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).