2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one

C13H12BrNOS — CID 83208412

IUPAC2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(Cc3ccc(Br)s3)cc21
InChIInChI=1S/C13H12BrNOS/c14-13-5-4-10(17-13)7-15-6-9-2-1-3-12(16)11(9)8-15/h4-6,8H,1-3,7H2
InChIKeyWSIHLMGHRICZID-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.88
Rot. Bonds2

About 2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one

2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one (PubChem CID 83208412) has the molecular formula C13H12BrNOS and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one
PubChem CID83208412
Molecular FormulaC13H12BrNOS
Molecular Weight310.22 g/mol
Exact Mass308.98
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one
SMILESO=C1CCCc2cn(Cc3ccc(Br)s3)cc21
InChIInChI=1S/C13H12BrNOS/c14-13-5-4-10(17-13)7-15-6-9-2-1-3-12(16)11(9)8-15/h4-6,8H,1-3,7H2
InChIKeyWSIHLMGHRICZID-UHFFFAOYSA-N
XLogP3.88
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one (CID 83208412) is 2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one is O=C1CCCc2cn(Cc3ccc(Br)s3)cc21.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one?
The InChIKey is WSIHLMGHRICZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS/c14-13-5-4-10(17-13)7-15-6-9-2-1-3-12(16)11(9)8-15/h4-6,8H,1-3,7H2.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one?
2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one has a molecular weight of 310.22 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one is sourced from PubChem (CID 83208412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).