N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide

C14H14IN3O4 — CID 156528084

IUPACN-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide
SMILESO=C(I)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1O)C2
InChIInChI=1S/C14H14IN3O4/c15-14(22)16-8-2-1-7-6-18(13(21)9(7)5-8)10-3-4-11(19)17-12(10)20/h1-2,5,10,12,20H,3-4,6H2,(H,16,22)(H,17,19)
InChIKeyAETZATJPSJZRFB-UHFFFAOYSA-N
MW415.19 g/mol
LogP1.21
Rot. Bonds2

About N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide

N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide (PubChem CID 156528084) has the molecular formula C14H14IN3O4 and a molecular weight of 415.19 g/mol. Its IUPAC name is N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide.

Molecular Properties

Compound NameN-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide
PubChem CID156528084
Molecular FormulaC14H14IN3O4
Molecular Weight415.19 g/mol
Exact Mass415.00
IUPAC NameN-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide
SMILESO=C(I)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1O)C2
InChIInChI=1S/C14H14IN3O4/c15-14(22)16-8-2-1-7-6-18(13(21)9(7)5-8)10-3-4-11(19)17-12(10)20/h1-2,5,10,12,20H,3-4,6H2,(H,16,22)(H,17,19)
InChIKeyAETZATJPSJZRFB-UHFFFAOYSA-N
XLogP1.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.19
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 146547624
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 166410779
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-propan-2-yloxy-3H-isoindol-1-one
CID 146518003
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one
CID 166845794
2-(dimethylamino)-N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]acetamide
CID 156502027
2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]propanoyl iodide
CID 156528080
4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 134359464
2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]amino]-N-methylacetamide
CID 166074434
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxamide
CID 67023236
2-(2-hydroxy-6-oxopiperidin-3-yl)-6-piperazin-1-yl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 167241836
N-(2-cyclobutyloxypyrimidin-4-yl)-2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 176971917

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide?
The IUPAC name of N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide (CID 156528084) is N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide.
What is the SMILES notation for N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide?
The canonical SMILES for N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide is O=C(I)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1O)C2.
What is the InChIKey of N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide?
The InChIKey is AETZATJPSJZRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O4/c15-14(22)16-8-2-1-7-6-18(13(21)9(7)5-8)10-3-4-11(19)17-12(10)20/h1-2,5,10,12,20H,3-4,6H2,(H,16,22)(H,17,19).
What are the key properties of N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide?
N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide has a molecular weight of 415.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide is sourced from PubChem (CID 156528084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).