bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate

C15H8I2O5 — CID 174157967

IUPACbis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
SMILESO=C(Oc1ccc(I)ccc1=O)Oc1ccc(I)ccc1=O
InChIInChI=1S/C15H8I2O5/c16-9-1-5-11(18)13(7-3-9)21-15(20)22-14-8-4-10(17)2-6-12(14)19/h1-8H
InChIKeyUBIZUBYUBRXBKZ-UHFFFAOYSA-N
MW522.03 g/mol
LogP3.19
Rot. Bonds2

About bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate

bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate (PubChem CID 174157967) has the molecular formula C15H8I2O5 and a molecular weight of 522.03 g/mol. Its IUPAC name is bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate.

Molecular Properties

Compound Namebis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
PubChem CID174157967
Molecular FormulaC15H8I2O5
Molecular Weight522.03 g/mol
Exact Mass521.85
IUPAC Namebis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
SMILESO=C(Oc1ccc(I)ccc1=O)Oc1ccc(I)ccc1=O
InChIInChI=1S/C15H8I2O5/c16-9-1-5-11(18)13(7-3-9)21-15(20)22-14-8-4-10(17)2-6-12(14)19/h1-8H
InChIKeyUBIZUBYUBRXBKZ-UHFFFAOYSA-N
XLogP3.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 71339719
(4-iodobenzoyl) 4-iodobenzenecarboperoxoate
CID 141495091
bis[4-(4-iodobenzoyl)phenyl]methanone
CID 22494471
tert-butyl (4-iodophenyl) carbonate
CID 22345872
2-(4-iodo-2-methylphenoxy)propanoic acid
CID 152974342
(2-iodophenyl) 4-iodobenzoate
CID 125485845
4-iodobenzenecarboperoxoic acid
CID 22125857
N-(4-iodophenyl)acetamide
CID 12147
N-(5-iodo-2-methoxyphenyl)acetamide
CID 11737859
[2-[(4-iodophenyl)carbamoyl]-4-methylphenyl] acetate
CID 129292859
(2-iodophenyl) methyl carbonate
CID 102340361
(5-iodo-2-methoxyphenyl)-(4-iodophenyl)methanone
CID 43339710

Frequently Asked Questions

What is the IUPAC name of bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
The IUPAC name of bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate (CID 174157967) is bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate.
What is the SMILES notation for bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
The canonical SMILES for bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate is O=C(Oc1ccc(I)ccc1=O)Oc1ccc(I)ccc1=O.
What is the InChIKey of bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
The InChIKey is UBIZUBYUBRXBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8I2O5/c16-9-1-5-11(18)13(7-3-9)21-15(20)22-14-8-4-10(17)2-6-12(14)19/h1-8H.
What are the key properties of bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate?
bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate has a molecular weight of 522.03 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate is sourced from PubChem (CID 174157967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).