4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H12INO2 — CID 2888168

IUPAC4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1I
InChIInChI=1S/C15H12INO2/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(17)19/h1-6,8-9,12-13H,7H2
InChIKeyCITXLFQALSQCDK-UHFFFAOYSA-N
MW365.17 g/mol
LogP2.60
Rot. Bonds1

About 4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2888168) has the molecular formula C15H12INO2 and a molecular weight of 365.17 g/mol. Its IUPAC name is 4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2888168
Molecular FormulaC15H12INO2
Molecular Weight365.17 g/mol
Exact Mass364.99
IUPAC Name4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1I
InChIInChI=1S/C15H12INO2/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(17)19/h1-6,8-9,12-13H,7H2
InChIKeyCITXLFQALSQCDK-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(3aR,4R,7S,7aR)-2-(2-iodophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 6554099
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
4-[2-[hydroxy(oxido)amino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 163182769
(1R,2R,6S,7R)-4-[2-[4-[2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99652175
[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98162616
4-[2-[4-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]-2,3,5,6-tetrafluorophenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2852684
4-(2,4,5-trichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21071836
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 69106490
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273

Frequently Asked Questions

What is the IUPAC name of 4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2888168) is 4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccccc1I.
What is the InChIKey of 4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CITXLFQALSQCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO2/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(17)19/h1-6,8-9,12-13H,7H2.
What are the key properties of 4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 365.17 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2888168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).