1,2-dibromo-4-(6-bromohexoxy)benzene

C12H15Br3O — CID 141347464

IUPAC1,2-dibromo-4-(6-bromohexoxy)benzene
SMILESBrCCCCCCOc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H15Br3O/c13-7-3-1-2-4-8-16-10-5-6-11(14)12(15)9-10/h5-6,9H,1-4,7-8H2
InChIKeyJIHZBMXZSCMBDA-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.55
Rot. Bonds7

About 1,2-dibromo-4-(6-bromohexoxy)benzene

1,2-dibromo-4-(6-bromohexoxy)benzene (PubChem CID 141347464) has the molecular formula C12H15Br3O and a molecular weight of 414.96 g/mol. Its IUPAC name is 1,2-dibromo-4-(6-bromohexoxy)benzene.

Molecular Properties

Compound Name1,2-dibromo-4-(6-bromohexoxy)benzene
PubChem CID141347464
Molecular FormulaC12H15Br3O
Molecular Weight414.96 g/mol
Exact Mass411.87
IUPAC Name1,2-dibromo-4-(6-bromohexoxy)benzene
SMILESBrCCCCCCOc1ccc(Br)c(Br)c1
InChIInChI=1S/C12H15Br3O/c13-7-3-1-2-4-8-16-10-5-6-11(14)12(15)9-10/h5-6,9H,1-4,7-8H2
InChIKeyJIHZBMXZSCMBDA-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(10-bromodecoxy)benzene
CID 11800753
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
2-bromo-6-(4-bromobutoxy)naphthalene
CID 43165163
2-(9-bromononoxy)naphthalene
CID 105343234
4-(4-bromobutoxy)-1,2-dichlorobenzene
CID 18768634
2-(9-bromononoxy)-6-methylnaphthalene
CID 118670324
CID 147476993
CID 147476993
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1,2-dibromo-4-(fluoromethoxy)benzene
CID 141054271
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
1-(5-bromopentoxy)-3-fluorobenzene
CID 14575315

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromo-4-(6-bromohexoxy)benzene?
The IUPAC name of 1,2-dibromo-4-(6-bromohexoxy)benzene (CID 141347464) is 1,2-dibromo-4-(6-bromohexoxy)benzene.
What is the SMILES notation for 1,2-dibromo-4-(6-bromohexoxy)benzene?
The canonical SMILES for 1,2-dibromo-4-(6-bromohexoxy)benzene is BrCCCCCCOc1ccc(Br)c(Br)c1.
What is the InChIKey of 1,2-dibromo-4-(6-bromohexoxy)benzene?
The InChIKey is JIHZBMXZSCMBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br3O/c13-7-3-1-2-4-8-16-10-5-6-11(14)12(15)9-10/h5-6,9H,1-4,7-8H2.
What are the key properties of 1,2-dibromo-4-(6-bromohexoxy)benzene?
1,2-dibromo-4-(6-bromohexoxy)benzene has a molecular weight of 414.96 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromo-4-(6-bromohexoxy)benzene is sourced from PubChem (CID 141347464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).