1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene

C11H10Br6O2 — CID 19688998

IUPAC1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene
SMILESCc1cccc(OCC(Br)(Br)Br)c1OCC(Br)(Br)Br
InChIInChI=1S/C11H10Br6O2/c1-7-3-2-4-8(18-5-10(12,13)14)9(7)19-6-11(15,16)17/h2-4H,5-6H2,1H3
InChIKeyRYSHLAWOASURAZ-UHFFFAOYSA-N
MW653.62 g/mol
LogP6.43
Rot. Bonds4

About 1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene

1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene (PubChem CID 19688998) has the molecular formula C11H10Br6O2 and a molecular weight of 653.62 g/mol. Its IUPAC name is 1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene.

Molecular Properties

Compound Name1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene
PubChem CID19688998
Molecular FormulaC11H10Br6O2
Molecular Weight653.62 g/mol
Exact Mass647.58
IUPAC Name1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene
SMILESCc1cccc(OCC(Br)(Br)Br)c1OCC(Br)(Br)Br
InChIInChI=1S/C11H10Br6O2/c1-7-3-2-4-8(18-5-10(12,13)14)9(7)19-6-11(15,16)17/h2-4H,5-6H2,1H3
InChIKeyRYSHLAWOASURAZ-UHFFFAOYSA-N
XLogP6.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.62
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2,2-dimethylpropoxy)-1,3-dimethylbenzene
CID 64995499
2-[2-(2-hydroxyethoxy)-3-methylphenoxy]ethanol
CID 139797700
1-[2-(2-hydroxypropoxy)-3-methylphenoxy]propan-2-ol
CID 139797710
1-ethoxy-3-methyl-2-(trifluoromethoxy)benzene
CID 118269087
1-methyl-2-(2,2,3,3-tetramethylbutoxy)benzene
CID 158477998
1-methyl-3-propoxy-2-(trifluoromethoxy)benzene
CID 118268763
2-[3-(2-formyl-3-methylphenoxy)-2,2-bis[(2-formyl-3-methylphenoxy)methyl]propoxy]-6-methylbenzaldehyde
CID 102134444
ethane;2-methyl-1-(2-methylphenoxy)propan-2-ol
CID 177208153
ethane;2-ethoxy-1,3-dimethylbenzene
CID 91163284
2-[(5-methylnaphthalen-1-yl)oxymethyl]oxirane
CID 129074160
1-(2,3-dimethylphenoxy)-2-methylbutan-2-ol
CID 114495975
13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
CID 18795889

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene?
The IUPAC name of 1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene (CID 19688998) is 1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene.
What is the SMILES notation for 1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene?
The canonical SMILES for 1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene is Cc1cccc(OCC(Br)(Br)Br)c1OCC(Br)(Br)Br.
What is the InChIKey of 1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene?
The InChIKey is RYSHLAWOASURAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br6O2/c1-7-3-2-4-8(18-5-10(12,13)14)9(7)19-6-11(15,16)17/h2-4H,5-6H2,1H3.
What are the key properties of 1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene?
1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene has a molecular weight of 653.62 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-bis(2,2,2-tribromoethoxy)benzene is sourced from PubChem (CID 19688998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).