4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide

C13H13BrN2O4 — CID 33101260

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
SMILESCONC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C13H13BrN2O4/c1-20-15-11(17)3-2-6-16-12(18)9-5-4-8(14)7-10(9)13(16)19/h4-5,7H,2-3,6H2,1H3,(H,15,17)
InChIKeyLYMFVDZOMDGBEV-UHFFFAOYSA-N
MW341.16 g/mol
LogP1.50
Rot. Bonds5

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide (PubChem CID 33101260) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
PubChem CID33101260
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
SMILESCONC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C13H13BrN2O4/c1-20-15-11(17)3-2-6-16-12(18)9-5-4-8(14)7-10(9)13(16)19/h4-5,7H,2-3,6H2,1H3,(H,15,17)
InChIKeyLYMFVDZOMDGBEV-UHFFFAOYSA-N
XLogP1.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 33101149
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
N-(3-amino-2-methylpropyl)-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 119998242
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,6-dimethylphenyl)butanamide
CID 30433870
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
CID 62667369
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide
CID 55497012
methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 26705037
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide (CID 33101260) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide is CONC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide?
The InChIKey is LYMFVDZOMDGBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-20-15-11(17)3-2-6-16-12(18)9-5-4-8(14)7-10(9)13(16)19/h4-5,7H,2-3,6H2,1H3,(H,15,17).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide has a molecular weight of 341.16 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide is sourced from PubChem (CID 33101260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).