2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide

C15H14ClN3O5 — CID 166855541

IUPAC2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide
SMILESO=C1CCC(N2C(=O)c3cc(NC(=O)CCl)ccc3C2O)C(=O)N1
InChIInChI=1S/C15H14ClN3O5/c16-6-12(21)17-7-1-2-8-9(5-7)15(24)19(14(8)23)10-3-4-11(20)18-13(10)22/h1-2,5,10,14,23H,3-4,6H2,(H,17,21)(H,18,20,22)
InChIKeyPONQFGCWKBWZRF-UHFFFAOYSA-N
MW351.75 g/mol
LogP0.12
Rot. Bonds3

About 2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide

2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide (PubChem CID 166855541) has the molecular formula C15H14ClN3O5 and a molecular weight of 351.75 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide
PubChem CID166855541
Molecular FormulaC15H14ClN3O5
Molecular Weight351.75 g/mol
Exact Mass351.06
IUPAC Name2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide
SMILESO=C1CCC(N2C(=O)c3cc(NC(=O)CCl)ccc3C2O)C(=O)N1
InChIInChI=1S/C15H14ClN3O5/c16-6-12(21)17-7-1-2-8-9(5-7)15(24)19(14(8)23)10-3-4-11(20)18-13(10)22/h1-2,5,10,14,23H,3-4,6H2,(H,17,21)(H,18,20,22)
InChIKeyPONQFGCWKBWZRF-UHFFFAOYSA-N
XLogP0.12
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)acetamide
CID 121448673
(Z,2R,5S)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide
CID 118184283
2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide
CID 123537813
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperazine-1-carboxylate
CID 134414210
3-(6-fluoro-1-hydroxy-3-oxo-5-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134441251
(Z)-2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-fluoro-N-[4-(hydroxymethyl)phenyl]-6-methyl-5-[(2,2,2-trichloroacetyl)amino]hept-3-enamide
CID 144870610
3-[5-fluoro-1-hydroxy-6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146640438
3-[5-Fluoro-1,1-dihydroxy-7-(methylamino)-3-oxoisoindol-2-yl]piperidine-2,6-dione
CID 154980443
2-[6-fluoro-5-(4-formylpiperidin-1-yl)-1-hydroxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 155218788
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidine-4-carbaldehyde
CID 155219121
1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]azetidine-3-carbaldehyde
CID 155219316
3-(5-fluoro-1-hydroxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155468827

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide?
The IUPAC name of 2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide (CID 166855541) is 2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide?
The canonical SMILES for 2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide is O=C1CCC(N2C(=O)c3cc(NC(=O)CCl)ccc3C2O)C(=O)N1.
What is the InChIKey of 2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide?
The InChIKey is PONQFGCWKBWZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O5/c16-6-12(21)17-7-1-2-8-9(5-7)15(24)19(14(8)23)10-3-4-11(20)18-13(10)22/h1-2,5,10,14,23H,3-4,6H2,(H,17,21)(H,18,20,22).
What are the key properties of 2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide?
2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide has a molecular weight of 351.75 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide is sourced from PubChem (CID 166855541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).