sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C14H13BrNNaO4 — CID 19205608

IUPACsodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)[O-])N1C(=O)c2ccc(Br)cc2C1=O.[Na+]
InChIInChI=1S/C14H14BrNO4.Na/c1-7(2)5-11(14(19)20)16-12(17)9-4-3-8(15)6-10(9)13(16)18;/h3-4,6-7,11H,5H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyUWLZKJSONMYKOA-UHFFFAOYSA-M
MW362.16 g/mol
LogP-1.79
Rot. Bonds4

About sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate

sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 19205608) has the molecular formula C14H13BrNNaO4 and a molecular weight of 362.16 g/mol. Its IUPAC name is sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Namesodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID19205608
Molecular FormulaC14H13BrNNaO4
Molecular Weight362.16 g/mol
Exact Mass360.99
IUPAC Namesodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)[O-])N1C(=O)c2ccc(Br)cc2C1=O.[Na+]
InChIInChI=1S/C14H14BrNO4.Na/c1-7(2)5-11(14(19)20)16-12(17)9-4-3-8(15)6-10(9)13(16)18;/h3-4,6-7,11H,5H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyUWLZKJSONMYKOA-UHFFFAOYSA-M
XLogP-1.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 6936156
5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione
CID 174666403
4-methyl-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoate
CID 4179639
5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
CID 113484928
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606
2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid
CID 81086365
(2S)-2-[5-[2-[(2S)-1-chloro-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindol-5-yl]sulfonyl-1,3-dioxoisoindol-2-yl]-4-methylpentanoyl chloride
CID 101335544
5-bromo-2-(1-hydroxybutan-2-yl)isoindole-1,3-dione
CID 61208289
5-bromo-2-(1-hydroxy-4,4-dimethylpentan-3-yl)isoindole-1,3-dione
CID 106353617
methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 67305870
2-(3-bromophenoxy)ethyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3981769

Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 19205608) is sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)[O-])N1C(=O)c2ccc(Br)cc2C1=O.[Na+].
What is the InChIKey of sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is UWLZKJSONMYKOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14BrNO4.Na/c1-7(2)5-11(14(19)20)16-12(17)9-4-3-8(15)6-10(9)13(16)18;/h3-4,6-7,11H,5H2,1-2H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 362.16 g/mol, XLogP of -1.79, 4 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)-4-methylpentanoate is sourced from PubChem (CID 19205608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).