5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one

C12H8BrNO2S — CID 129071288

IUPAC5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one
SMILESO=C1NC(O)(c2ccsc2)c2cc(Br)ccc21
InChIInChI=1S/C12H8BrNO2S/c13-8-1-2-9-10(5-8)12(16,14-11(9)15)7-3-4-17-6-7/h1-6,16H,(H,14,15)
InChIKeyNAESCWBVRQSPNP-UHFFFAOYSA-N
MW310.17 g/mol
LogP2.45
Rot. Bonds1

About 5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one

5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one (PubChem CID 129071288) has the molecular formula C12H8BrNO2S and a molecular weight of 310.17 g/mol. Its IUPAC name is 5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one
PubChem CID129071288
Molecular FormulaC12H8BrNO2S
Molecular Weight310.17 g/mol
Exact Mass308.95
IUPAC Name5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one
SMILESO=C1NC(O)(c2ccsc2)c2cc(Br)ccc21
InChIInChI=1S/C12H8BrNO2S/c13-8-1-2-9-10(5-8)12(16,14-11(9)15)7-3-4-17-6-7/h1-6,16H,(H,14,15)
InChIKeyNAESCWBVRQSPNP-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one?
The IUPAC name of 5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one (CID 129071288) is 5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one.
What is the SMILES notation for 5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one?
The canonical SMILES for 5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one is O=C1NC(O)(c2ccsc2)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one?
The InChIKey is NAESCWBVRQSPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2S/c13-8-1-2-9-10(5-8)12(16,14-11(9)15)7-3-4-17-6-7/h1-6,16H,(H,14,15).
What are the key properties of 5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one?
5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one has a molecular weight of 310.17 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-hydroxy-3-thiophen-3-yl-2H-isoindol-1-one is sourced from PubChem (CID 129071288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).