1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene

C11H13BrO — CID 11601177

IUPAC1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C11H13BrO/c1-4-5-13-11-9(3)6-8(2)7-10(11)12/h4,6-7H,1,5H2,2-3H3
InChIKeyZOXMLHHVXYIYNK-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.63
Rot. Bonds3

About 1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene

1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene (PubChem CID 11601177) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene
PubChem CID11601177
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C11H13BrO/c1-4-5-13-11-9(3)6-8(2)7-10(11)12/h4,6-7H,1,5H2,2-3H3
InChIKeyZOXMLHHVXYIYNK-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene?
The IUPAC name of 1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene (CID 11601177) is 1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene.
What is the SMILES notation for 1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene?
The canonical SMILES for 1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene is C=CCOc1c(C)cc(C)cc1Br.
What is the InChIKey of 1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene?
The InChIKey is ZOXMLHHVXYIYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-4-5-13-11-9(3)6-8(2)7-10(11)12/h4,6-7H,1,5H2,2-3H3.
What are the key properties of 1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene?
1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene has a molecular weight of 241.13 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-dimethyl-2-prop-2-enoxybenzene is sourced from PubChem (CID 11601177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).