1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene

C12H13Br3O2 — CID 70402954

IUPAC1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene
SMILESC=C(C)COC(C)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H13Br3O2/c1-7(2)6-16-8(3)17-12-10(14)4-9(13)5-11(12)15/h4-5,8H,1,6H2,2-3H3
InChIKeyIINAWZJADWWMRO-UHFFFAOYSA-N
MW428.95 g/mol
LogP5.29
Rot. Bonds5

About 1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene

1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene (PubChem CID 70402954) has the molecular formula C12H13Br3O2 and a molecular weight of 428.95 g/mol. Its IUPAC name is 1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene.

Molecular Properties

Compound Name1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene
PubChem CID70402954
Molecular FormulaC12H13Br3O2
Molecular Weight428.95 g/mol
Exact Mass425.85
IUPAC Name1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene
SMILESC=C(C)COC(C)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C12H13Br3O2/c1-7(2)6-16-8(3)17-12-10(14)4-9(13)5-11(12)15/h4-5,8H,1,6H2,2-3H3
InChIKeyIINAWZJADWWMRO-UHFFFAOYSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.95
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[1-(2-methylprop-2-enoxy)ethoxy]benzene
CID 70460937
1,5-dibromo-3-methyl-2-(2-methylprop-2-enoxy)benzene
CID 15454074
tetrakis[1-(2-methylprop-2-enoxy)ethyl] silicate
CID 87063889
1-iodo-2,2-bis(iodomethyl)-3-[1-(2-methylprop-2-enoxy)ethoxy]propane
CID 88638538
1,3-dibromo-5-(1-ethoxyethoxy)benzene
CID 134249105
1-(2-methylprop-2-enoxy)ethyl carbonochloridate
CID 88640384
1,3,5-tribromo-2-[1-(2,4,6-tribromophenoxy)ethenoxy]benzene
CID 138377093
2-methyl-3-(1-propoxyethoxy)prop-1-ene
CID 173289997
1,3,5-tribromo-2-(2,3-dibromobut-2-enoxy)benzene
CID 152753476
N-(3-methylbutan-2-yl)-2-(2,4,6-tribromophenoxy)acetamide
CID 42977194
2-(2,4-dibromo-6-methylphenoxy)-N-[4-(2-methylprop-2-enoxy)phenyl]acetamide
CID 17097631
1-[3,5-dibromo-2-(difluoromethoxy)phenyl]ethanone
CID 131291755

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene?
The IUPAC name of 1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene (CID 70402954) is 1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene.
What is the SMILES notation for 1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene?
The canonical SMILES for 1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene is C=C(C)COC(C)Oc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene?
The InChIKey is IINAWZJADWWMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3O2/c1-7(2)6-16-8(3)17-12-10(14)4-9(13)5-11(12)15/h4-5,8H,1,6H2,2-3H3.
What are the key properties of 1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene?
1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene has a molecular weight of 428.95 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tribromo-2-[1-(2-methylprop-2-enoxy)ethoxy]benzene is sourced from PubChem (CID 70402954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).