2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione

C13H5I4NO3 — CID 13211644

IUPAC2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione
SMILESO=C1c2c(I)c(I)c(I)c(I)c2C(=O)N1Cc1ccco1
InChIInChI=1S/C13H5I4NO3/c14-8-6-7(9(15)11(17)10(8)16)13(20)18(12(6)19)4-5-2-1-3-21-5/h1-3H,4H2
InChIKeyGLOFSXIHRVKPRR-UHFFFAOYSA-N
MW730.80 g/mol
LogP4.49
Rot. Bonds2

About 2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione

2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione (PubChem CID 13211644) has the molecular formula C13H5I4NO3 and a molecular weight of 730.80 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione
PubChem CID13211644
Molecular FormulaC13H5I4NO3
Molecular Weight730.80 g/mol
Exact Mass730.64
IUPAC Name2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione
SMILESO=C1c2c(I)c(I)c(I)c(I)c2C(=O)N1Cc1ccco1
InChIInChI=1S/C13H5I4NO3/c14-8-6-7(9(15)11(17)10(8)16)13(20)18(12(6)19)4-5-2-1-3-21-5/h1-3H,4H2
InChIKeyGLOFSXIHRVKPRR-UHFFFAOYSA-N
XLogP4.49
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.80
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(Furan-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 887709
acs.jmedchem.1c00409_ST.164
CID 9903743
acs.jmedchem.1c00409_ST.176
CID 138663337
2-butyl-N-(furan-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 2667282
N-(furan-2-ylmethyl)-2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 2974655
2-ethyl-N-(2-furylmethyl)-1,3-dioxoisoindoline-5-carboxamide
CID 4367205
N-(furan-2-ylmethyl)-2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 664218
2-[1-(furan-2-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 73776941
2-(2-furylmethyl)-1H-isoindole-1,3(2H)-dione
CID 758210
2-{4-[4-(Furan-2-carbonyl)-piperazin-1-yl]-butyl}-isoindole-1,3-dione
CID 646155
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-furan-2-ylmethyl-propionamide
CID 682230
6-(Furan-2-ylmethyl)benzo[d][2]benzazepine-5,7-dione
CID 755995

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione?
The IUPAC name of 2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione (CID 13211644) is 2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione.
What is the SMILES notation for 2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione?
The canonical SMILES for 2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione is O=C1c2c(I)c(I)c(I)c(I)c2C(=O)N1Cc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione?
The InChIKey is GLOFSXIHRVKPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5I4NO3/c14-8-6-7(9(15)11(17)10(8)16)13(20)18(12(6)19)4-5-2-1-3-21-5/h1-3H,4H2.
What are the key properties of 2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione?
2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione has a molecular weight of 730.80 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-4,5,6,7-tetraiodoisoindole-1,3-dione is sourced from PubChem (CID 13211644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).