1-bromo-2,3,5-trimethoxybenzene

C9H11BrO3 — CID 5314601

IUPAC1-bromo-2,3,5-trimethoxybenzene
SMILESCOc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C9H11BrO3/c1-11-6-4-7(10)9(13-3)8(5-6)12-2/h4-5H,1-3H3
InChIKeyGMORDWZSIZHNNW-UHFFFAOYSA-N
MW247.09 g/mol
LogP2.47
Rot. Bonds3

About 1-bromo-2,3,5-trimethoxybenzene

1-bromo-2,3,5-trimethoxybenzene (PubChem CID 5314601) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is 1-bromo-2,3,5-trimethoxybenzene.

Molecular Properties

Compound Name1-bromo-2,3,5-trimethoxybenzene
PubChem CID5314601
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name1-bromo-2,3,5-trimethoxybenzene
SMILESCOc1cc(Br)c(OC)c(OC)c1
InChIInChI=1S/C9H11BrO3/c1-11-6-4-7(10)9(13-3)8(5-6)12-2/h4-5H,1-3H3
InChIKeyGMORDWZSIZHNNW-UHFFFAOYSA-N
XLogP2.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,5-trimethoxybenzene?
The IUPAC name of 1-bromo-2,3,5-trimethoxybenzene (CID 5314601) is 1-bromo-2,3,5-trimethoxybenzene.
What is the SMILES notation for 1-bromo-2,3,5-trimethoxybenzene?
The canonical SMILES for 1-bromo-2,3,5-trimethoxybenzene is COc1cc(Br)c(OC)c(OC)c1.
What is the InChIKey of 1-bromo-2,3,5-trimethoxybenzene?
The InChIKey is GMORDWZSIZHNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-11-6-4-7(10)9(13-3)8(5-6)12-2/h4-5H,1-3H3.
What are the key properties of 1-bromo-2,3,5-trimethoxybenzene?
1-bromo-2,3,5-trimethoxybenzene has a molecular weight of 247.09 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,5-trimethoxybenzene is sourced from PubChem (CID 5314601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).