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

C11H13BrO — CID 641270

IUPAC5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C)cc(Br)cc1C
InChIInChI=1S/C11H13BrO/c1-4-5-13-11-8(2)6-10(12)7-9(11)3/h4,6-7H,1,5H2,2-3H3
InChIKeyHOODMSZVHBIEJT-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.63
Rot. Bonds3

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

5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene (PubChem CID 641270) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene
PubChem CID641270
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene
SMILESC=CCOc1c(C)cc(Br)cc1C
InChIInChI=1S/C11H13BrO/c1-4-5-13-11-8(2)6-10(12)7-9(11)3/h4,6-7H,1,5H2,2-3H3
InChIKeyHOODMSZVHBIEJT-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 5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene?
The IUPAC name of 5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene (CID 641270) is 5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene.
What is the SMILES notation for 5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene?
The canonical SMILES for 5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene is C=CCOc1c(C)cc(Br)cc1C.
What is the InChIKey of 5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene?
The InChIKey is HOODMSZVHBIEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-4-5-13-11-8(2)6-10(12)7-9(11)3/h4,6-7H,1,5H2,2-3H3.
What are the key properties of 5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene?
5-bromo-1,3-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 5-bromo-1,3-dimethyl-2-prop-2-enoxybenzene is sourced from PubChem (CID 641270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).