1-bromo-2-methoxybenzene;ethane

C9H13BrO — CID 91096433

IUPAC1-bromo-2-methoxybenzene;ethane
SMILESCC.COc1ccccc1Br
InChIInChI=1S/C7H7BrO.C2H6/c1-9-7-5-3-2-4-6(7)8;1-2/h2-5H,1H3;1-2H3
InChIKeyMLFKKWMATAPBLN-UHFFFAOYSA-N
MW217.11 g/mol
LogP3.48
Rot. Bonds1

About 1-bromo-2-methoxybenzene;ethane

1-bromo-2-methoxybenzene;ethane (PubChem CID 91096433) has the molecular formula C9H13BrO and a molecular weight of 217.11 g/mol. Its IUPAC name is 1-bromo-2-methoxybenzene;ethane.

Molecular Properties

Compound Name1-bromo-2-methoxybenzene;ethane
PubChem CID91096433
Molecular FormulaC9H13BrO
Molecular Weight217.11 g/mol
Exact Mass216.01
IUPAC Name1-bromo-2-methoxybenzene;ethane
SMILESCC.COc1ccccc1Br
InChIInChI=1S/C7H7BrO.C2H6/c1-9-7-5-3-2-4-6(7)8;1-2/h2-5H,1H3;1-2H3
InChIKeyMLFKKWMATAPBLN-UHFFFAOYSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 11958056
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1,2-dimethoxybenzene;dihydrochloride
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1-bromo-4-methoxynaphthalene;ethane
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CID 151973130
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxybenzene;ethane?
The IUPAC name of 1-bromo-2-methoxybenzene;ethane (CID 91096433) is 1-bromo-2-methoxybenzene;ethane.
What is the SMILES notation for 1-bromo-2-methoxybenzene;ethane?
The canonical SMILES for 1-bromo-2-methoxybenzene;ethane is CC.COc1ccccc1Br.
What is the InChIKey of 1-bromo-2-methoxybenzene;ethane?
The InChIKey is MLFKKWMATAPBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO.C2H6/c1-9-7-5-3-2-4-6(7)8;1-2/h2-5H,1H3;1-2H3.
What are the key properties of 1-bromo-2-methoxybenzene;ethane?
1-bromo-2-methoxybenzene;ethane has a molecular weight of 217.11 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxybenzene;ethane is sourced from PubChem (CID 91096433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).