2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one

C13H10BrNO2S — CID 10592036

IUPAC2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1ccc(Br)s1
InChIInChI=1S/C13H10BrNO2S/c14-11-6-5-8(18-11)7-15-12(16)9-3-1-2-4-10(9)13(15)17/h1-6,12,16H,7H2
InChIKeyPGMKFVVBTAMNLR-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.16
Rot. Bonds2

About 2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one

2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 10592036) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID10592036
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1Cc1ccc(Br)s1
InChIInChI=1S/C13H10BrNO2S/c14-11-6-5-8(18-11)7-15-12(16)9-3-1-2-4-10(9)13(15)17/h1-6,12,16H,7H2
InChIKeyPGMKFVVBTAMNLR-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one (CID 10592036) is 2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is PGMKFVVBTAMNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c14-11-6-5-8(18-11)7-15-12(16)9-3-1-2-4-10(9)13(15)17/h1-6,12,16H,7H2.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one?
2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 324.20 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 10592036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).