6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid

C15H10BrNO3 — CID 118234207

IUPAC6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c1C(=O)N(c1ccccc1)C2
InChIInChI=1S/C15H10BrNO3/c16-10-6-9-8-17(11-4-2-1-3-5-11)14(18)13(9)12(7-10)15(19)20/h1-7H,8H2,(H,19,20)
InChIKeyOBJXIALMVTZLOM-UHFFFAOYSA-N
MW332.15 g/mol
LogP3.31
Rot. Bonds2

About 6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid

6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid (PubChem CID 118234207) has the molecular formula C15H10BrNO3 and a molecular weight of 332.15 g/mol. Its IUPAC name is 6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid
PubChem CID118234207
Molecular FormulaC15H10BrNO3
Molecular Weight332.15 g/mol
Exact Mass330.98
IUPAC Name6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c1C(=O)N(c1ccccc1)C2
InChIInChI=1S/C15H10BrNO3/c16-10-6-9-8-17(11-4-2-1-3-5-11)14(18)13(9)12(7-10)15(19)20/h1-7H,8H2,(H,19,20)
InChIKeyOBJXIALMVTZLOM-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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Related Compounds

2-bromo-9-oxofluorene-4-carboxylic acid
CID 68690695
2-(4-bromophenyl)-1-oxo-3H-isoindole-4-carboxylic acid
CID 67992426
2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]-2-phenylacetic acid
CID 4908239
5-bromo-2-(4-hydroxyphenyl)-3H-isoindol-1-one
CID 71427499
6-chloro-2-phenyl-3H-isoindol-1-one
CID 156790254
6-bromo-4H-1,3-benzodioxine-8-carboxylic acid
CID 83901717
2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011
(2S,3R)-3-methyl-2-[(3-oxo-2-phenyl-1H-isoindole-4-carbonyl)amino]pentanoic acid
CID 7618910
(2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1254100
5-bromo-2-(4-methylphenyl)-3H-isoindol-1-one
CID 144618984
2-[4-(4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079321
3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile
CID 151810034

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid?
The IUPAC name of 6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid (CID 118234207) is 6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid is O=C(O)c1cc(Br)cc2c1C(=O)N(c1ccccc1)C2.
What is the InChIKey of 6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid?
The InChIKey is OBJXIALMVTZLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3/c16-10-6-9-8-17(11-4-2-1-3-5-11)14(18)13(9)12(7-10)15(19)20/h1-7H,8H2,(H,19,20).
What are the key properties of 6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid?
6-bromo-3-oxo-2-phenyl-1H-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 6-bromo-3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 118234207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).