6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine

C14H18BrClO2 — CID 63433116

IUPAC6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)CCC(Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H18BrClO2/c1-9(2)3-4-12(16)10-7-13-14(8-11(10)15)18-6-5-17-13/h7-9,12H,3-6H2,1-2H3
InChIKeyNKTSKLLTHSJYMO-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.94
Rot. Bonds4

About 6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine

6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 63433116) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID63433116
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(C)CCC(Cl)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H18BrClO2/c1-9(2)3-4-12(16)10-7-13-14(8-11(10)15)18-6-5-17-13/h7-9,12H,3-6H2,1-2H3
InChIKeyNKTSKLLTHSJYMO-UHFFFAOYSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
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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Related Compounds

7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286
7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 114753517
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 105424219
6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433024
7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 104521368
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
6-bromo-7-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 79084025
6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114822442
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433203

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine (CID 63433116) is 6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine is CC(C)CCC(Cl)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is NKTSKLLTHSJYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-9(2)3-4-12(16)10-7-13-14(8-11(10)15)18-6-5-17-13/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 333.65 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63433116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).