1-bromo-4-methoxy-2,3,5-trimethylbenzene

C10H13BrO — CID 11557666

IUPAC1-bromo-4-methoxy-2,3,5-trimethylbenzene
SMILESCOc1c(C)cc(Br)c(C)c1C
InChIInChI=1S/C10H13BrO/c1-6-5-9(11)7(2)8(3)10(6)12-4/h5H,1-4H3
InChIKeyDVMARCGMLVDXLV-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.38
Rot. Bonds1

About 1-bromo-4-methoxy-2,3,5-trimethylbenzene

1-bromo-4-methoxy-2,3,5-trimethylbenzene (PubChem CID 11557666) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is 1-bromo-4-methoxy-2,3,5-trimethylbenzene.

Molecular Properties

Compound Name1-bromo-4-methoxy-2,3,5-trimethylbenzene
PubChem CID11557666
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name1-bromo-4-methoxy-2,3,5-trimethylbenzene
SMILESCOc1c(C)cc(Br)c(C)c1C
InChIInChI=1S/C10H13BrO/c1-6-5-9(11)7(2)8(3)10(6)12-4/h5H,1-4H3
InChIKeyDVMARCGMLVDXLV-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-4-methoxy-2,3,5-trimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methoxy-2,3,5-trimethylbenzene?
The IUPAC name of 1-bromo-4-methoxy-2,3,5-trimethylbenzene (CID 11557666) is 1-bromo-4-methoxy-2,3,5-trimethylbenzene.
What is the SMILES notation for 1-bromo-4-methoxy-2,3,5-trimethylbenzene?
The canonical SMILES for 1-bromo-4-methoxy-2,3,5-trimethylbenzene is COc1c(C)cc(Br)c(C)c1C.
What is the InChIKey of 1-bromo-4-methoxy-2,3,5-trimethylbenzene?
The InChIKey is DVMARCGMLVDXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO/c1-6-5-9(11)7(2)8(3)10(6)12-4/h5H,1-4H3.
What are the key properties of 1-bromo-4-methoxy-2,3,5-trimethylbenzene?
1-bromo-4-methoxy-2,3,5-trimethylbenzene has a molecular weight of 229.12 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-2,3,5-trimethylbenzene is sourced from PubChem (CID 11557666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).