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

C16H11BrN2O4 — CID 151131845

IUPAC2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid
SMILESNc1c(CN2C(=O)c3ccc(Br)cc3C2=O)cccc1C(=O)O
InChIInChI=1S/C16H11BrN2O4/c17-9-4-5-10-12(6-9)15(21)19(14(10)20)7-8-2-1-3-11(13(8)18)16(22)23/h1-6H,7,18H2,(H,22,23)
InChIKeyMUJSJXCIFRYCIB-UHFFFAOYSA-N
MW375.18 g/mol
LogP2.53
Rot. Bonds3

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

2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid (PubChem CID 151131845) has the molecular formula C16H11BrN2O4 and a molecular weight of 375.18 g/mol. Its IUPAC name is 2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid
PubChem CID151131845
Molecular FormulaC16H11BrN2O4
Molecular Weight375.18 g/mol
Exact Mass373.99
IUPAC Name2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid
SMILESNc1c(CN2C(=O)c3ccc(Br)cc3C2=O)cccc1C(=O)O
InChIInChI=1S/C16H11BrN2O4/c17-9-4-5-10-12(6-9)15(21)19(14(10)20)7-8-2-1-3-11(13(8)18)16(22)23/h1-6H,7,18H2,(H,22,23)
InChIKeyMUJSJXCIFRYCIB-UHFFFAOYSA-N
XLogP2.53
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 11152598
2-[(3-amino-2-fluorophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 107347785
2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid
CID 19612076
2-[(4-amino-2-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 106674615
2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione
CID 79689854
2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 106674540
2-[(2-methylphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 69277932
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606
2-[(2-benzoylphenyl)methyl]isoindole-1,3-dione
CID 11336777
7-bromo-9-oxofluorene-4-carboxylic acid
CID 68686419
2-[(4-bromo-2-fluorophenyl)methyl]isoindole-1,3-dione
CID 2773365

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid (CID 151131845) is 2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid is Nc1c(CN2C(=O)c3ccc(Br)cc3C2=O)cccc1C(=O)O.
What is the InChIKey of 2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid?
The InChIKey is MUJSJXCIFRYCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O4/c17-9-4-5-10-12(6-9)15(21)19(14(10)20)7-8-2-1-3-11(13(8)18)16(22)23/h1-6H,7,18H2,(H,22,23).
What are the key properties of 2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid?
2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid has a molecular weight of 375.18 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 151131845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).