7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine

C15H20BrClO2 — CID 63433286

IUPAC7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)CCC(Cl)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H20BrClO2/c1-10(2)4-5-13(17)11-8-14-15(9-12(11)16)19-7-3-6-18-14/h8-10,13H,3-7H2,1-2H3
InChIKeyAELYZKVTKAZQBB-UHFFFAOYSA-N
MW347.68 g/mol
LogP5.33
Rot. Bonds4

About 7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63433286) has the molecular formula C15H20BrClO2 and a molecular weight of 347.68 g/mol. Its IUPAC name is 7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63433286
Molecular FormulaC15H20BrClO2
Molecular Weight347.68 g/mol
Exact Mass346.03
IUPAC Name7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)CCC(Cl)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H20BrClO2/c1-10(2)4-5-13(17)11-8-14-15(9-12(11)16)19-7-3-6-18-14/h8-10,13H,3-7H2,1-2H3
InChIKeyAELYZKVTKAZQBB-UHFFFAOYSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.68
LogP ≤ 55.33
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

6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 63433116
7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 114753517
7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 104521368
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-amine
CID 114874205
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
7-bromo-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 114822441
7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79808947
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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 63433286) is 7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine is CC(C)CCC(Cl)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is AELYZKVTKAZQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO2/c1-10(2)4-5-13(17)11-8-14-15(9-12(11)16)19-7-3-6-18-14/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 347.68 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63433286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).