2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide

C14H15BrN2O3 — CID 86978677

IUPAC2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C14H15BrN2O3/c1-14(2,3)16-11(18)7-17-12(19)9-5-4-8(15)6-10(9)13(17)20/h4-6H,7H2,1-3H3,(H,16,18)
InChIKeyKRGBFCJSWBGRFH-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.96
Rot. Bonds2

About 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide

2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide (PubChem CID 86978677) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
PubChem CID86978677
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C14H15BrN2O3/c1-14(2,3)16-11(18)7-17-12(19)9-5-4-8(15)6-10(9)13(17)20/h4-6H,7H2,1-3H3,(H,16,18)
InChIKeyKRGBFCJSWBGRFH-UHFFFAOYSA-N
XLogP1.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(5-chloro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201500
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 27539267
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)acetamide
CID 110839260
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
CID 119188059
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)acetamide
CID 42052502
N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3-methoxypropanamide
CID 108542690
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 30426466
3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 66171633
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 30425605

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide?
The IUPAC name of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide (CID 86978677) is 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide.
What is the SMILES notation for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide?
The canonical SMILES for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide is CC(C)(C)NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide?
The InChIKey is KRGBFCJSWBGRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-14(2,3)16-11(18)7-17-12(19)9-5-4-8(15)6-10(9)13(17)20/h4-6H,7H2,1-3H3,(H,16,18).
What are the key properties of 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide?
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide has a molecular weight of 339.19 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide is sourced from PubChem (CID 86978677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).