1-bromo-2,5-dimethoxy-3-methylbenzene

C9H11BrO2 — CID 11085613

IUPAC1-bromo-2,5-dimethoxy-3-methylbenzene
SMILESCOc1cc(C)c(OC)c(Br)c1
InChIInChI=1S/C9H11BrO2/c1-6-4-7(11-2)5-8(10)9(6)12-3/h4-5H,1-3H3
InChIKeyWCHZBFJMSNPXAM-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.77
Rot. Bonds2

About 1-bromo-2,5-dimethoxy-3-methylbenzene

1-bromo-2,5-dimethoxy-3-methylbenzene (PubChem CID 11085613) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 1-bromo-2,5-dimethoxy-3-methylbenzene.

Molecular Properties

Compound Name1-bromo-2,5-dimethoxy-3-methylbenzene
PubChem CID11085613
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name1-bromo-2,5-dimethoxy-3-methylbenzene
SMILESCOc1cc(C)c(OC)c(Br)c1
InChIInChI=1S/C9H11BrO2/c1-6-4-7(11-2)5-8(10)9(6)12-3/h4-5H,1-3H3
InChIKeyWCHZBFJMSNPXAM-UHFFFAOYSA-N
XLogP2.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,5-dimethoxy-3-methylbenzene?
The IUPAC name of 1-bromo-2,5-dimethoxy-3-methylbenzene (CID 11085613) is 1-bromo-2,5-dimethoxy-3-methylbenzene.
What is the SMILES notation for 1-bromo-2,5-dimethoxy-3-methylbenzene?
The canonical SMILES for 1-bromo-2,5-dimethoxy-3-methylbenzene is COc1cc(C)c(OC)c(Br)c1.
What is the InChIKey of 1-bromo-2,5-dimethoxy-3-methylbenzene?
The InChIKey is WCHZBFJMSNPXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-6-4-7(11-2)5-8(10)9(6)12-3/h4-5H,1-3H3.
What are the key properties of 1-bromo-2,5-dimethoxy-3-methylbenzene?
1-bromo-2,5-dimethoxy-3-methylbenzene has a molecular weight of 231.09 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,5-dimethoxy-3-methylbenzene is sourced from PubChem (CID 11085613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).