2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid

C15H10BrNO3 — CID 67992426

IUPAC2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1CN(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C15H10BrNO3/c16-9-4-6-10(7-5-9)17-8-13-11(14(17)18)2-1-3-12(13)15(19)20/h1-7H,8H2,(H,19,20)
InChIKeyTXJPJRNNOITRFQ-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.31
Rot. Bonds2

About 2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid

2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid (PubChem CID 67992426) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid
PubChem CID67992426
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Name2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1CN(c1ccc(Br)cc1)C2=O
InChIInChI=1S/C15H10BrNO3/c16-9-4-6-10(7-5-9)17-8-13-11(14(17)18)2-1-3-12(13)15(19)20/h1-7H,8H2,(H,19,20)
InChIKeyTXJPJRNNOITRFQ-UHFFFAOYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid (CID 67992426) is 2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid is O=C(O)c1cccc2c1CN(c1ccc(Br)cc1)C2=O.
What is the InChIKey of 2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid?
The InChIKey is TXJPJRNNOITRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c16-9-4-6-10(7-5-9)17-8-13-11(14(17)18)2-1-3-12(13)15(19)20/h1-7H,8H2,(H,19,20).
What are the key properties of 2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid?
2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid has a molecular weight of 332.15 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid is sourced from PubChem (CID 67992426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).