2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C22H10Br2N2O6 — CID 1097767

IUPAC2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4cc(Br)ccc4O)c(=O)c3cc2c(=O)n1-c1cc(Br)ccc1O
InChIInChI=1S/C22H10Br2N2O6/c23-9-1-3-17(27)15(5-9)25-19(29)11-7-13-14(8-12(11)20(25)30)22(32)26(21(13)31)16-6-10(24)2-4-18(16)28/h1-8,27-28H
InChIKeyBWPCNPARGIOPIP-UHFFFAOYSA-N
MW558.14 g/mol
LogP2.83
Rot. Bonds2

About 2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 1097767) has the molecular formula C22H10Br2N2O6 and a molecular weight of 558.14 g/mol. Its IUPAC name is 2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID1097767
Molecular FormulaC22H10Br2N2O6
Molecular Weight558.14 g/mol
Exact Mass555.89
IUPAC Name2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4cc(Br)ccc4O)c(=O)c3cc2c(=O)n1-c1cc(Br)ccc1O
InChIInChI=1S/C22H10Br2N2O6/c23-9-1-3-17(27)15(5-9)25-19(29)11-7-13-14(8-12(11)20(25)30)22(32)26(21(13)31)16-6-10(24)2-4-18(16)28/h1-8,27-28H
InChIKeyBWPCNPARGIOPIP-UHFFFAOYSA-N
XLogP2.83
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.14
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 1097767) is 2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2cc3c(=O)n(-c4cc(Br)ccc4O)c(=O)c3cc2c(=O)n1-c1cc(Br)ccc1O.
What is the InChIKey of 2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is BWPCNPARGIOPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Br2N2O6/c23-9-1-3-17(27)15(5-9)25-19(29)11-7-13-14(8-12(11)20(25)30)22(32)26(21(13)31)16-6-10(24)2-4-18(16)28/h1-8,27-28H.
What are the key properties of 2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 558.14 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(5-bromo-2-hydroxyphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 1097767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).