1-(bromomethyl)-3-methoxybenzene

C8H9BrO — CID 4067207

IUPAC1-(bromomethyl)-3-methoxybenzene
SMILESCOc1cccc(CBr)c1
InChIInChI=1S/C8H9BrO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKeyZKSOJQDNSNJIQW-UHFFFAOYSA-N
MW201.06 g/mol
LogP2.59
Rot. Bonds2

About 1-(bromomethyl)-3-methoxybenzene

1-(bromomethyl)-3-methoxybenzene (PubChem CID 4067207) has the molecular formula C8H9BrO and a molecular weight of 201.06 g/mol. Its IUPAC name is 1-(bromomethyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-methoxybenzene
PubChem CID4067207
Molecular FormulaC8H9BrO
Molecular Weight201.06 g/mol
Exact Mass199.98
IUPAC Name1-(bromomethyl)-3-methoxybenzene
SMILESCOc1cccc(CBr)c1
InChIInChI=1S/C8H9BrO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3
InChIKeyZKSOJQDNSNJIQW-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.06
LogP ≤ 52.59
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 1-(bromomethyl)-3-methoxybenzene?
The IUPAC name of 1-(bromomethyl)-3-methoxybenzene (CID 4067207) is 1-(bromomethyl)-3-methoxybenzene.
What is the SMILES notation for 1-(bromomethyl)-3-methoxybenzene?
The canonical SMILES for 1-(bromomethyl)-3-methoxybenzene is COc1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-methoxybenzene?
The InChIKey is ZKSOJQDNSNJIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3.
What are the key properties of 1-(bromomethyl)-3-methoxybenzene?
1-(bromomethyl)-3-methoxybenzene has a molecular weight of 201.06 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-methoxybenzene is sourced from PubChem (CID 4067207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).