4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione

C15H16BrIO5 — CID 118355455

IUPAC4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESCOc1cc(Br)ccc1I.O=C1CC(=O)OC2(CCCC2)O1
InChIInChI=1S/C8H10O4.C7H6BrIO/c9-6-5-7(10)12-8(11-6)3-1-2-4-8;1-10-7-4-5(8)2-3-6(7)9/h1-5H2;2-4H,1H3
InChIKeyLLDRQHJNMSUITD-UHFFFAOYSA-N
MW483.10 g/mol
LogP3.81
Rot. Bonds1

About 4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione

4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione (PubChem CID 118355455) has the molecular formula C15H16BrIO5 and a molecular weight of 483.10 g/mol. Its IUPAC name is 4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione
PubChem CID118355455
Molecular FormulaC15H16BrIO5
Molecular Weight483.10 g/mol
Exact Mass481.92
IUPAC Name4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione
SMILESCOc1cc(Br)ccc1I.O=C1CC(=O)OC2(CCCC2)O1
InChIInChI=1S/C8H10O4.C7H6BrIO/c9-6-5-7(10)12-8(11-6)3-1-2-4-8;1-10-7-4-5(8)2-3-6(7)9/h1-5H2;2-4H,1H3
InChIKeyLLDRQHJNMSUITD-UHFFFAOYSA-N
XLogP3.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.10
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione?
The IUPAC name of 4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione (CID 118355455) is 4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione is COc1cc(Br)ccc1I.O=C1CC(=O)OC2(CCCC2)O1.
What is the InChIKey of 4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione?
The InChIKey is LLDRQHJNMSUITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C7H6BrIO/c9-6-5-7(10)12-8(11-6)3-1-2-4-8;1-10-7-4-5(8)2-3-6(7)9/h1-5H2;2-4H,1H3.
What are the key properties of 4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione?
4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione has a molecular weight of 483.10 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-iodo-2-methoxybenzene;6,10-dioxaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 118355455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).