6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole

C9H9ClO2 — CID 87704242

IUPAC6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole
SMILESCc1cc2c(cc1CCl)OOC2
InChIInChI=1S/C9H9ClO2/c1-6-2-8-5-11-12-9(8)3-7(6)4-10/h2-3H,4-5H2,1H3
InChIKeyOXOKQSRUKJAASF-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.56
Rot. Bonds1

About 6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole

6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole (PubChem CID 87704242) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is 6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole.

Molecular Properties

Compound Name6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole
PubChem CID87704242
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole
SMILESCc1cc2c(cc1CCl)OOC2
InChIInChI=1S/C9H9ClO2/c1-6-2-8-5-11-12-9(8)3-7(6)4-10/h2-3H,4-5H2,1H3
InChIKeyOXOKQSRUKJAASF-UHFFFAOYSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole?
The IUPAC name of 6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole (CID 87704242) is 6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole.
What is the SMILES notation for 6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole?
The canonical SMILES for 6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole is Cc1cc2c(cc1CCl)OOC2.
What is the InChIKey of 6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole?
The InChIKey is OXOKQSRUKJAASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c1-6-2-8-5-11-12-9(8)3-7(6)4-10/h2-3H,4-5H2,1H3.
What are the key properties of 6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole?
6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole has a molecular weight of 184.62 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-5-methyl-3H-1,2-benzodioxole is sourced from PubChem (CID 87704242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).