3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide

C20H17BrN2O4 — CID 2941507

IUPAC3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cccc(Br)c1
InChIInChI=1S/C20H17BrN2O4/c21-13-4-1-3-12(9-13)18(24)22-14-6-7-16-17(10-14)20(26)23(19(16)25)11-15-5-2-8-27-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,22,24)
InChIKeyCKJYLWGFRFMBRG-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.48
Rot. Bonds4

About 3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide

3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide (PubChem CID 2941507) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is 3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide
PubChem CID2941507
Molecular FormulaC20H17BrN2O4
Molecular Weight429.27 g/mol
Exact Mass428.04
IUPAC Name3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cccc(Br)c1
InChIInChI=1S/C20H17BrN2O4/c21-13-4-1-3-12(9-13)18(24)22-14-6-7-16-17(10-14)20(26)23(19(16)25)11-15-5-2-8-27-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,22,24)
InChIKeyCKJYLWGFRFMBRG-UHFFFAOYSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione
CID 2925042
N-[1,3-dioxo-2-(tetrahydrofuran-2-ylmethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-phenylacetamide
CID 2941106
3-bromo-N-(4-{[(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)benzamide
CID 2944131
N-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-5-yl]-3-methylbenzamide
CID 2961187
N-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-5-yl]-4-(propionylamino)benzamide
CID 2966346
N-(3,4-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 3132049
N-(1,3-dioxo-2-phenyl-2,3-dihydro-1H-isoindol-5-yl)tetrahydro-2-furancarboxamide
CID 3580470
N-(3-ethylphenyl)-3-oxo-2-(tetrahydrofuran-2-ylmethyl)isoindoline-4-carboxamide
CID 6622039
N-(4-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
CID 24789982
4-(1,3-Dioxo-octahydro-isoindol-2-yl)-N-(tetrahydro-furan-2-ylmethyl)-benzamide
CID 3131073
N-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-5-yl]-4-methylbenzamide
CID 3437168
4-bromo-N-(4-{[(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)benzamide
CID 3697211

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide?
The IUPAC name of 3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide (CID 2941507) is 3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide?
The canonical SMILES for 3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide is O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide?
The InChIKey is CKJYLWGFRFMBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c21-13-4-1-3-12(9-13)18(24)22-14-6-7-16-17(10-14)20(26)23(19(16)25)11-15-5-2-8-27-15/h1,3-4,6-7,9-10,15H,2,5,8,11H2,(H,22,24).
What are the key properties of 3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide?
3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide has a molecular weight of 429.27 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]benzamide is sourced from PubChem (CID 2941507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).