molecular iodine;selenoxanthen-9-one

C13H8I2OSe — CID 134913960

IUPACmolecular iodine;selenoxanthen-9-one
SMILESII.O=c1c2ccccc2[se]c2ccccc12
InChIInChI=1S/C13H8OSe.I2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-2/h1-8H;
InChIKeyXDYFQRMUSCVQKN-UHFFFAOYSA-N
MW512.97 g/mol
LogP4.18
Rot. Bonds

About molecular iodine;selenoxanthen-9-one

molecular iodine;selenoxanthen-9-one (PubChem CID 134913960) has the molecular formula C13H8I2OSe and a molecular weight of 512.97 g/mol. Its IUPAC name is molecular iodine;selenoxanthen-9-one.

Molecular Properties

Compound Namemolecular iodine;selenoxanthen-9-one
PubChem CID134913960
Molecular FormulaC13H8I2OSe
Molecular Weight512.97 g/mol
Exact Mass513.78
IUPAC Namemolecular iodine;selenoxanthen-9-one
SMILESII.O=c1c2ccccc2[se]c2ccccc12
InChIInChI=1S/C13H8OSe.I2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-2/h1-8H;
InChIKeyXDYFQRMUSCVQKN-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-methylselenoxanthen-9-one
CID 154714839
2-hydroxy-3-methylselenochromen-4-one
CID 134911237
2,3-dihydrocyclopenta[b][1]benzoselenol-1-one
CID 134909110
3-bromo-1-benzoselenophene-2-carboxylic acid
CID 560670
3-ethyl-2-phenylselanylselenochromen-4-one
CID 134911243
dibenzoselenophen-1-amine
CID 164938107
3-bromo-1-benzoselenophene-2-carboxamide
CID 15311358
10-iodothioxanthen-10-ium-9-one
CID 153118420
1,2-benzodioxine-3,4-dione
CID 21103826
2-(4-methylphenyl)selenochromen-4-one
CID 132819686
10H-acridin-9-one
CID 22753806
tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-one
CID 139077179

Frequently Asked Questions

What is the IUPAC name of molecular iodine;selenoxanthen-9-one?
The IUPAC name of molecular iodine;selenoxanthen-9-one (CID 134913960) is molecular iodine;selenoxanthen-9-one.
What is the SMILES notation for molecular iodine;selenoxanthen-9-one?
The canonical SMILES for molecular iodine;selenoxanthen-9-one is II.O=c1c2ccccc2[se]c2ccccc12.
What is the InChIKey of molecular iodine;selenoxanthen-9-one?
The InChIKey is XDYFQRMUSCVQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8OSe.I2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-2/h1-8H;.
What are the key properties of molecular iodine;selenoxanthen-9-one?
molecular iodine;selenoxanthen-9-one has a molecular weight of 512.97 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for molecular iodine;selenoxanthen-9-one is sourced from PubChem (CID 134913960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).