2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene

C12H15BrO — CID 170497358

IUPAC2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene
SMILESCOc1ccc(C)c(C=CCCBr)c1
InChIInChI=1S/C12H15BrO/c1-10-6-7-12(14-2)9-11(10)5-3-4-8-13/h3,5-7,9H,4,8H2,1-2H3
InChIKeyUMBNUDSEOGEAQA-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.80
Rot. Bonds4

About 2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene

2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene (PubChem CID 170497358) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene.

Molecular Properties

Compound Name2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene
PubChem CID170497358
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene
SMILESCOc1ccc(C)c(C=CCCBr)c1
InChIInChI=1S/C12H15BrO/c1-10-6-7-12(14-2)9-11(10)5-3-4-8-13/h3,5-7,9H,4,8H2,1-2H3
InChIKeyUMBNUDSEOGEAQA-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene?
The IUPAC name of 2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene (CID 170497358) is 2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene.
What is the SMILES notation for 2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene?
The canonical SMILES for 2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene is COc1ccc(C)c(C=CCCBr)c1.
What is the InChIKey of 2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene?
The InChIKey is UMBNUDSEOGEAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-10-6-7-12(14-2)9-11(10)5-3-4-8-13/h3,5-7,9H,4,8H2,1-2H3.
What are the key properties of 2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene?
2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene has a molecular weight of 255.15 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobut-1-enyl)-4-methoxy-1-methylbenzene is sourced from PubChem (CID 170497358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).