2-[(3-bromo-5-iodophenyl)methoxy]oxane

C12H14BrIO2 — CID 15879848

IUPAC2-[(3-bromo-5-iodophenyl)methoxy]oxane
SMILESBrc1cc(I)cc(COC2CCCCO2)c1
InChIInChI=1S/C12H14BrIO2/c13-10-5-9(6-11(14)7-10)8-16-12-3-1-2-4-15-12/h5-7,12H,1-4,8H2
InChIKeyPIVPPOCASHWLTR-UHFFFAOYSA-N
MW397.05 g/mol
LogP4.10
Rot. Bonds3

About 2-[(3-bromo-5-iodophenyl)methoxy]oxane

2-[(3-bromo-5-iodophenyl)methoxy]oxane (PubChem CID 15879848) has the molecular formula C12H14BrIO2 and a molecular weight of 397.05 g/mol. Its IUPAC name is 2-[(3-bromo-5-iodophenyl)methoxy]oxane.

Molecular Properties

Compound Name2-[(3-bromo-5-iodophenyl)methoxy]oxane
PubChem CID15879848
Molecular FormulaC12H14BrIO2
Molecular Weight397.05 g/mol
Exact Mass395.92
IUPAC Name2-[(3-bromo-5-iodophenyl)methoxy]oxane
SMILESBrc1cc(I)cc(COC2CCCCO2)c1
InChIInChI=1S/C12H14BrIO2/c13-10-5-9(6-11(14)7-10)8-16-12-3-1-2-4-15-12/h5-7,12H,1-4,8H2
InChIKeyPIVPPOCASHWLTR-UHFFFAOYSA-N
XLogP4.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.05
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Bromophenyl)-1,3-dioxolane
CID 87306
1-Bromo-3-(dimethoxymethyl)benzene
CID 105395
1-Bromo-4-(dimethoxymethyl)benzene
CID 688342
1-Bromo-2-(diethoxymethyl)benzene
CID 3482778
1-Bromo-2-(dimethoxymethyl)benzene
CID 11148943
1,3-Dioxolane, 2-(3-bromo-4-fluorophenyl)-
CID 10977765
1-Bromo-4-(diethoxymethyl)benzene
CID 688340
1-Bromo-3-(diethoxymethyl)benzene
CID 2733543
3'-Bromoacetophenone diethyl ketal
CID 73995132
2-(3-Bromophenyl)-1,3-dioxane
CID 10105815
1,3-Dibromo-5-(dimethoxymethyl)benzene
CID 19093458
2-Bromo-4-(dimethoxymethyl)-1-fluorobenzene
CID 22260864

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-iodophenyl)methoxy]oxane?
The IUPAC name of 2-[(3-bromo-5-iodophenyl)methoxy]oxane (CID 15879848) is 2-[(3-bromo-5-iodophenyl)methoxy]oxane.
What is the SMILES notation for 2-[(3-bromo-5-iodophenyl)methoxy]oxane?
The canonical SMILES for 2-[(3-bromo-5-iodophenyl)methoxy]oxane is Brc1cc(I)cc(COC2CCCCO2)c1.
What is the InChIKey of 2-[(3-bromo-5-iodophenyl)methoxy]oxane?
The InChIKey is PIVPPOCASHWLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrIO2/c13-10-5-9(6-11(14)7-10)8-16-12-3-1-2-4-15-12/h5-7,12H,1-4,8H2.
What are the key properties of 2-[(3-bromo-5-iodophenyl)methoxy]oxane?
2-[(3-bromo-5-iodophenyl)methoxy]oxane has a molecular weight of 397.05 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-iodophenyl)methoxy]oxane is sourced from PubChem (CID 15879848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).