6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine

C15H18BrClO2 — CID 107182053

IUPAC6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC1CCCC1C(Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H18BrClO2/c1-9-3-2-4-10(9)15(17)11-7-13-14(8-12(11)16)19-6-5-18-13/h7-10,15H,2-6H2,1H3
InChIKeyNYPCXQYRJVBWLE-UHFFFAOYSA-N
MW345.66 g/mol
LogP4.94
Rot. Bonds2

About 6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 107182053) has the molecular formula C15H18BrClO2 and a molecular weight of 345.66 g/mol. Its IUPAC name is 6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID107182053
Molecular FormulaC15H18BrClO2
Molecular Weight345.66 g/mol
Exact Mass344.02
IUPAC Name6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCC1CCCC1C(Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C15H18BrClO2/c1-9-3-2-4-10(9)15(17)11-7-13-14(8-12(11)16)19-6-5-18-13/h7-10,15H,2-6H2,1H3
InChIKeyNYPCXQYRJVBWLE-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.66
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 107182053) is 6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine is CC1CCCC1C(Cl)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is NYPCXQYRJVBWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClO2/c1-9-3-2-4-10(9)15(17)11-7-13-14(8-12(11)16)19-6-5-18-13/h7-10,15H,2-6H2,1H3.
What are the key properties of 6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 345.66 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[chloro-(2-methylcyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 107182053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).