methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C14H14BrNO4 — CID 67305870

IUPACmethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C14H14BrNO4/c1-7(2)11(14(19)20-3)16-12(17)9-5-4-8(15)6-10(9)13(16)18/h4-7,11H,1-3H3
InChIKeyOPELUUIOVCRRPB-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.24
Rot. Bonds3

About methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate

methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 67305870) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID67305870
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Namemethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C14H14BrNO4/c1-7(2)11(14(19)20-3)16-12(17)9-5-4-8(15)6-10(9)13(16)18/h4-7,11H,1-3H3
InChIKeyOPELUUIOVCRRPB-UHFFFAOYSA-N
XLogP2.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.24
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

5-bromo-2-(4-bromo-3-oxobutan-2-yl)isoindole-1,3-dione
CID 174666403
5-bromo-2-(4-hydroxy-3-methylbutan-2-yl)isoindole-1,3-dione
CID 113484928
2-(5-bromo-1,3-dioxoisoindol-2-yl)-5-methoxypentanoic acid
CID 81086365
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608
(2R)-2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(dicyclopropylmethyl)propanamide
CID 94614584
(5-bromo-1,3-dioxoisoindol-2-yl) acetate
CID 177183657
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
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoate
CID 60975925
methyl (2S,3S)-4-(tert-butylamino)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-4-oxobutanoate
CID 11067976

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 67305870) is methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate is COC(=O)C(C(C)C)N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is OPELUUIOVCRRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-7(2)11(14(19)20-3)16-12(17)9-5-4-8(15)6-10(9)13(16)18/h4-7,11H,1-3H3.
What are the key properties of methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 340.17 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 67305870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).