acetylene;1-(2-bromoethyl)-2-methoxybenzene

C11H13BrO — CID 143927772

IUPACacetylene;1-(2-bromoethyl)-2-methoxybenzene
SMILESC#C.COc1ccccc1CCBr
InChIInChI=1S/C9H11BrO.C2H2/c1-11-9-5-3-2-4-8(9)6-7-10;1-2/h2-5H,6-7H2,1H3;1-2H
InChIKeyRGGCUNVEWWBBBF-UHFFFAOYSA-N
MW241.13 g/mol
LogP2.88
Rot. Bonds3

About acetylene;1-(2-bromoethyl)-2-methoxybenzene

acetylene;1-(2-bromoethyl)-2-methoxybenzene (PubChem CID 143927772) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is acetylene;1-(2-bromoethyl)-2-methoxybenzene.

Molecular Properties

Compound Nameacetylene;1-(2-bromoethyl)-2-methoxybenzene
PubChem CID143927772
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Nameacetylene;1-(2-bromoethyl)-2-methoxybenzene
SMILESC#C.COc1ccccc1CCBr
InChIInChI=1S/C9H11BrO.C2H2/c1-11-9-5-3-2-4-8(9)6-7-10;1-2/h2-5H,6-7H2,1H3;1-2H
InChIKeyRGGCUNVEWWBBBF-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetylene;1-(2-bromoethyl)-2-methoxybenzene?
The IUPAC name of acetylene;1-(2-bromoethyl)-2-methoxybenzene (CID 143927772) is acetylene;1-(2-bromoethyl)-2-methoxybenzene.
What is the SMILES notation for acetylene;1-(2-bromoethyl)-2-methoxybenzene?
The canonical SMILES for acetylene;1-(2-bromoethyl)-2-methoxybenzene is C#C.COc1ccccc1CCBr.
What is the InChIKey of acetylene;1-(2-bromoethyl)-2-methoxybenzene?
The InChIKey is RGGCUNVEWWBBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO.C2H2/c1-11-9-5-3-2-4-8(9)6-7-10;1-2/h2-5H,6-7H2,1H3;1-2H.
What are the key properties of acetylene;1-(2-bromoethyl)-2-methoxybenzene?
acetylene;1-(2-bromoethyl)-2-methoxybenzene has a molecular weight of 241.13 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-(2-bromoethyl)-2-methoxybenzene is sourced from PubChem (CID 143927772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).