3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid

C15H8BrNO4 — CID 690729

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C15H8BrNO4/c16-9-4-5-11-12(7-9)14(19)17(13(11)18)10-3-1-2-8(6-10)15(20)21/h1-7H,(H,20,21)
InChIKeyJEWZXCGPNBIYFD-UHFFFAOYSA-N
MW346.14 g/mol
LogP2.95
Rot. Bonds2

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid

3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 690729) has the molecular formula C15H8BrNO4 and a molecular weight of 346.14 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID690729
Molecular FormulaC15H8BrNO4
Molecular Weight346.14 g/mol
Exact Mass344.96
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C15H8BrNO4/c16-9-4-5-11-12(7-9)14(19)17(13(11)18)10-3-1-2-8(6-10)15(20)21/h1-7H,(H,20,21)
InChIKeyJEWZXCGPNBIYFD-UHFFFAOYSA-N
XLogP2.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)benzoic acid
CID 1240028
1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid
CID 4155105
(4-bromophenyl) 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 1217607
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
2-(4-bromo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 1363480
5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
2-(3-bromophenyl)-5-methylisoindole-1,3-dione
CID 43236211
6,13-bis(3-benzoylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 3095737
3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid
CID 101233990
N-(4-bromo-2-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 1271171
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione
CID 20552173

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid (CID 690729) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid is O=C(O)c1cccc(N2C(=O)c3ccc(Br)cc3C2=O)c1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is JEWZXCGPNBIYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNO4/c16-9-4-5-11-12(7-9)14(19)17(13(11)18)10-3-1-2-8(6-10)15(20)21/h1-7H,(H,20,21).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid?
3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid has a molecular weight of 346.14 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 690729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).