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

C16H22BrClO2 — CID 114753517

IUPAC7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCCCCCCC(Cl)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C16H22BrClO2/c1-2-3-4-5-7-14(18)12-10-15-16(11-13(12)17)20-9-6-8-19-15/h10-11,14H,2-9H2,1H3
InChIKeyWFJGTTQBFMUKHW-UHFFFAOYSA-N
MW361.71 g/mol
LogP5.86
Rot. Bonds6

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

7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 114753517) has the molecular formula C16H22BrClO2 and a molecular weight of 361.71 g/mol. Its IUPAC name is 7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID114753517
Molecular FormulaC16H22BrClO2
Molecular Weight361.71 g/mol
Exact Mass360.05
IUPAC Name7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCCCCCCC(Cl)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C16H22BrClO2/c1-2-3-4-5-7-14(18)12-10-15-16(11-13(12)17)20-9-6-8-19-15/h10-11,14H,2-9H2,1H3
InChIKeyWFJGTTQBFMUKHW-UHFFFAOYSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.71
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 63433116
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylheptan-1-amine
CID 114752364
7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441375
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)hexan-1-amine
CID 171213184
7-(1-bromohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445012
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethylhexan-1-amine
CID 43492695
5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran
CID 104543327
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
1-bromo-4-(1-chloroheptyl)-2,5-dimethylbenzene
CID 114753647

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 114753517) is 7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine is CCCCCCC(Cl)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is WFJGTTQBFMUKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClO2/c1-2-3-4-5-7-14(18)12-10-15-16(11-13(12)17)20-9-6-8-19-15/h10-11,14H,2-9H2,1H3.
What are the key properties of 7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 361.71 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-(1-chloroheptyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 114753517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).