sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate

C10H5BrNNaO4 — CID 19205606

IUPACsodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C([O-])CN1C(=O)c2ccc(Br)cc2C1=O.[Na+]
InChIInChI=1S/C10H6BrNO4.Na/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14;/h1-3H,4H2,(H,13,14);/q;+1/p-1
InChIKeyUOJVMPNIHDSOOS-UHFFFAOYSA-M
MW306.05 g/mol
LogP-3.20
Rot. Bonds2

About sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate

sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 19205606) has the molecular formula C10H5BrNNaO4 and a molecular weight of 306.05 g/mol. Its IUPAC name is sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Namesodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
PubChem CID19205606
Molecular FormulaC10H5BrNNaO4
Molecular Weight306.05 g/mol
Exact Mass304.93
IUPAC Namesodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
SMILESO=C([O-])CN1C(=O)c2ccc(Br)cc2C1=O.[Na+]
InChIInChI=1S/C10H6BrNO4.Na/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14;/h1-3H,4H2,(H,13,14);/q;+1/p-1
InChIKeyUOJVMPNIHDSOOS-UHFFFAOYSA-M
XLogP-3.20
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.05
LogP ≤ 5-3.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate 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-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
CID 86978677
5-bromo-2-[2-(furan-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 106674815
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 27539267
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)acetamide
CID 42052502
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 120657782
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 30426466
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 119188059
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119416655

Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate (CID 19205606) is sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate is O=C([O-])CN1C(=O)c2ccc(Br)cc2C1=O.[Na+].
What is the InChIKey of sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is UOJVMPNIHDSOOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6BrNO4.Na/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14;/h1-3H,4H2,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 306.05 g/mol, XLogP of -3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 19205606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).