1-bromo-4-(methoxymethoxy)-2-methylbenzene

C9H11BrO2 — CID 11557681

IUPAC1-bromo-4-(methoxymethoxy)-2-methylbenzene
SMILESCOCOc1ccc(Br)c(C)c1
InChIInChI=1S/C9H11BrO2/c1-7-5-8(12-6-11-2)3-4-9(7)10/h3-5H,6H2,1-2H3
InChIKeyBSJSWKNICXZUDB-UHFFFAOYSA-N
MW231.09 g/mol
LogP2.74
Rot. Bonds3

About 1-bromo-4-(methoxymethoxy)-2-methylbenzene

1-bromo-4-(methoxymethoxy)-2-methylbenzene (PubChem CID 11557681) has the molecular formula C9H11BrO2 and a molecular weight of 231.09 g/mol. Its IUPAC name is 1-bromo-4-(methoxymethoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-4-(methoxymethoxy)-2-methylbenzene
PubChem CID11557681
Molecular FormulaC9H11BrO2
Molecular Weight231.09 g/mol
Exact Mass229.99
IUPAC Name1-bromo-4-(methoxymethoxy)-2-methylbenzene
SMILESCOCOc1ccc(Br)c(C)c1
InChIInChI=1S/C9H11BrO2/c1-7-5-8(12-6-11-2)3-4-9(7)10/h3-5H,6H2,1-2H3
InChIKeyBSJSWKNICXZUDB-UHFFFAOYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.09
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(methoxymethoxy)-2-methylbenzene?
The IUPAC name of 1-bromo-4-(methoxymethoxy)-2-methylbenzene (CID 11557681) is 1-bromo-4-(methoxymethoxy)-2-methylbenzene.
What is the SMILES notation for 1-bromo-4-(methoxymethoxy)-2-methylbenzene?
The canonical SMILES for 1-bromo-4-(methoxymethoxy)-2-methylbenzene is COCOc1ccc(Br)c(C)c1.
What is the InChIKey of 1-bromo-4-(methoxymethoxy)-2-methylbenzene?
The InChIKey is BSJSWKNICXZUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO2/c1-7-5-8(12-6-11-2)3-4-9(7)10/h3-5H,6H2,1-2H3.
What are the key properties of 1-bromo-4-(methoxymethoxy)-2-methylbenzene?
1-bromo-4-(methoxymethoxy)-2-methylbenzene has a molecular weight of 231.09 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(methoxymethoxy)-2-methylbenzene is sourced from PubChem (CID 11557681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).