1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene

C10H13BrO2 — CID 53359201

IUPAC1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene
SMILESCOCOc1cc(C)cc(CBr)c1
InChIInChI=1S/C10H13BrO2/c1-8-3-9(6-11)5-10(4-8)13-7-12-2/h3-5H,6-7H2,1-2H3
InChIKeyIWECFYIIRKPCGH-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.87
Rot. Bonds4

About 1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene

1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene (PubChem CID 53359201) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene
PubChem CID53359201
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene
SMILESCOCOc1cc(C)cc(CBr)c1
InChIInChI=1S/C10H13BrO2/c1-8-3-9(6-11)5-10(4-8)13-7-12-2/h3-5H,6-7H2,1-2H3
InChIKeyIWECFYIIRKPCGH-UHFFFAOYSA-N
XLogP2.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene?
The IUPAC name of 1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene (CID 53359201) is 1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene is COCOc1cc(C)cc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene?
The InChIKey is IWECFYIIRKPCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-8-3-9(6-11)5-10(4-8)13-7-12-2/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene?
1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene has a molecular weight of 245.12 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-(methoxymethoxy)-5-methylbenzene is sourced from PubChem (CID 53359201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).