1-bromo-5-chloro-4-methoxy-2-methylbenzene

C8H8BrClO — CID 23247371

IUPAC1-bromo-5-chloro-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(Br)cc1Cl
InChIInChI=1S/C8H8BrClO/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,1-2H3
InChIKeyZSQSJXNQJJOEPA-UHFFFAOYSA-N
MW235.51 g/mol
LogP3.42
Rot. Bonds1

About 1-bromo-5-chloro-4-methoxy-2-methylbenzene

1-bromo-5-chloro-4-methoxy-2-methylbenzene (PubChem CID 23247371) has the molecular formula C8H8BrClO and a molecular weight of 235.51 g/mol. Its IUPAC name is 1-bromo-5-chloro-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-5-chloro-4-methoxy-2-methylbenzene
PubChem CID23247371
Molecular FormulaC8H8BrClO
Molecular Weight235.51 g/mol
Exact Mass233.94
IUPAC Name1-bromo-5-chloro-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(Br)cc1Cl
InChIInChI=1S/C8H8BrClO/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,1-2H3
InChIKeyZSQSJXNQJJOEPA-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-chloro-4-methoxy-2-methylbenzene?
The IUPAC name of 1-bromo-5-chloro-4-methoxy-2-methylbenzene (CID 23247371) is 1-bromo-5-chloro-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-bromo-5-chloro-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-bromo-5-chloro-4-methoxy-2-methylbenzene is COc1cc(C)c(Br)cc1Cl.
What is the InChIKey of 1-bromo-5-chloro-4-methoxy-2-methylbenzene?
The InChIKey is ZSQSJXNQJJOEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,1-2H3.
What are the key properties of 1-bromo-5-chloro-4-methoxy-2-methylbenzene?
1-bromo-5-chloro-4-methoxy-2-methylbenzene has a molecular weight of 235.51 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-chloro-4-methoxy-2-methylbenzene is sourced from PubChem (CID 23247371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).