2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one

C16H13BrFNO2 — CID 71032328

IUPAC2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(Br)c1)C2
InChIInChI=1S/C16H13BrFNO2/c1-9-14(20)5-3-11-8-19(16(21)15(9)11)7-10-2-4-13(18)12(17)6-10/h2-6,20H,7-8H2,1H3
InChIKeyGJQHDQJJUDGTPG-UHFFFAOYSA-N
MW350.19 g/mol
LogP3.76
Rot. Bonds2

About 2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one

2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one (PubChem CID 71032328) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one
PubChem CID71032328
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(Br)c1)C2
InChIInChI=1S/C16H13BrFNO2/c1-9-14(20)5-3-11-8-19(16(21)15(9)11)7-10-2-4-13(18)12(17)6-10/h2-6,20H,7-8H2,1H3
InChIKeyGJQHDQJJUDGTPG-UHFFFAOYSA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one (CID 71032328) is 2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one is Cc1c(O)ccc2c1C(=O)N(Cc1ccc(F)c(Br)c1)C2.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one?
The InChIKey is GJQHDQJJUDGTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c1-9-14(20)5-3-11-8-19(16(21)15(9)11)7-10-2-4-13(18)12(17)6-10/h2-6,20H,7-8H2,1H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one?
2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one has a molecular weight of 350.19 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methyl]-6-hydroxy-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 71032328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).