1-bromo-4-tert-butyl-2,5-dimethoxybenzene

C12H17BrO2 — CID 18788579

IUPAC1-bromo-4-tert-butyl-2,5-dimethoxybenzene
SMILESCOc1cc(C(C)(C)C)c(OC)cc1Br
InChIInChI=1S/C12H17BrO2/c1-12(2,3)8-6-11(15-5)9(13)7-10(8)14-4/h6-7H,1-5H3
InChIKeyDXMNSHMTZIDFSD-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.76
Rot. Bonds2

About 1-bromo-4-tert-butyl-2,5-dimethoxybenzene

1-bromo-4-tert-butyl-2,5-dimethoxybenzene (PubChem CID 18788579) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-bromo-4-tert-butyl-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-tert-butyl-2,5-dimethoxybenzene
PubChem CID18788579
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name1-bromo-4-tert-butyl-2,5-dimethoxybenzene
SMILESCOc1cc(C(C)(C)C)c(OC)cc1Br
InChIInChI=1S/C12H17BrO2/c1-12(2,3)8-6-11(15-5)9(13)7-10(8)14-4/h6-7H,1-5H3
InChIKeyDXMNSHMTZIDFSD-UHFFFAOYSA-N
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butyl-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-4-tert-butyl-2,5-dimethoxybenzene (CID 18788579) is 1-bromo-4-tert-butyl-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-4-tert-butyl-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-4-tert-butyl-2,5-dimethoxybenzene is COc1cc(C(C)(C)C)c(OC)cc1Br.
What is the InChIKey of 1-bromo-4-tert-butyl-2,5-dimethoxybenzene?
The InChIKey is DXMNSHMTZIDFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-12(2,3)8-6-11(15-5)9(13)7-10(8)14-4/h6-7H,1-5H3.
What are the key properties of 1-bromo-4-tert-butyl-2,5-dimethoxybenzene?
1-bromo-4-tert-butyl-2,5-dimethoxybenzene has a molecular weight of 273.17 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butyl-2,5-dimethoxybenzene is sourced from PubChem (CID 18788579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).