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

C15H8BrNO4 — CID 115296034

IUPAC2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1Br
InChIInChI=1S/C15H8BrNO4/c16-12-6-5-8(7-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-7H,(H,20,21)
InChIKeyWJWSDKUVGWFFDR-UHFFFAOYSA-N
MW346.14 g/mol
LogP2.95
Rot. Bonds2

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

2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 115296034) has the molecular formula C15H8BrNO4 and a molecular weight of 346.14 g/mol. Its IUPAC name is 2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
PubChem CID115296034
Molecular FormulaC15H8BrNO4
Molecular Weight346.14 g/mol
Exact Mass344.96
IUPAC Name2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1Br
InChIInChI=1S/C15H8BrNO4/c16-12-6-5-8(7-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-7H,(H,20,21)
InChIKeyWJWSDKUVGWFFDR-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

4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
2-bromo-5-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)benzoic acid
CID 115296041
2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168518996
2-(3,5-dimethylpyrazol-1-yl)-5-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168517900
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate
CID 54678235
2-(9-bromophenanthren-3-yl)isoindole-1,3-dione
CID 168518453
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid
CID 60998976
5-(1,3-dioxoisoindol-2-yl)-1-benzothiophene-2-carboxylic acid
CID 168519940
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168517197
5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide
CID 62316839

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid?
The IUPAC name of 2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid (CID 115296034) is 2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid?
The canonical SMILES for 2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid is O=C(O)c1cc(N2C(=O)c3ccccc3C2=O)ccc1Br.
What is the InChIKey of 2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid?
The InChIKey is WJWSDKUVGWFFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrNO4/c16-12-6-5-8(7-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-7H,(H,20,21).
What are the key properties of 2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid?
2-bromo-5-(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 2-bromo-5-(1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 115296034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).