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

C16H10BrNO4 — CID 11152598

IUPAC5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10BrNO4/c17-10-6-5-9(13(7-10)16(21)22)8-18-14(19)11-3-1-2-4-12(11)15(18)20/h1-7H,8H2,(H,21,22)
InChIKeyDBWJJWOKHYUGIB-UHFFFAOYSA-N
MW360.16 g/mol
LogP2.94
Rot. Bonds3

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

5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid (PubChem CID 11152598) has the molecular formula C16H10BrNO4 and a molecular weight of 360.16 g/mol. Its IUPAC name is 5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
PubChem CID11152598
Molecular FormulaC16H10BrNO4
Molecular Weight360.16 g/mol
Exact Mass358.98
IUPAC Name5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(Br)ccc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10BrNO4/c17-10-6-5-9(13(7-10)16(21)22)8-18-14(19)11-3-1-2-4-12(11)15(18)20/h1-7H,8H2,(H,21,22)
InChIKeyDBWJJWOKHYUGIB-UHFFFAOYSA-N
XLogP2.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 52.94
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

2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365
2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 151131845
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
2-[(2-benzoylphenyl)methyl]isoindole-1,3-dione
CID 11336777
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
5-bromo-2-(phenylmethoxymethyl)benzoic acid
CID 102538116
2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
CID 43415538
6-[(1,3-dioxoisoindol-2-yl)methyl]-2-fluoro-3-hydroxybenzoic acid
CID 70232214
2-(2,4-dibromophenyl)benzoic acid
CID 175057498
2-[(2,5-dibromothiophen-3-yl)methyl]isoindole-1,3-dione
CID 10692408
6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid
CID 23444673
2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 69277932

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid?
The IUPAC name of 5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid (CID 11152598) is 5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid is O=C(O)c1cc(Br)ccc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid?
The InChIKey is DBWJJWOKHYUGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrNO4/c17-10-6-5-9(13(7-10)16(21)22)8-18-14(19)11-3-1-2-4-12(11)15(18)20/h1-7H,8H2,(H,21,22).
What are the key properties of 5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid?
5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid has a molecular weight of 360.16 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 11152598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).