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

C9H8BrClO2 — CID 43152834

IUPAC7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C9H8BrClO2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5H,1-3H2
InChIKeyDHAWBZDNZLRPCE-UHFFFAOYSA-N
MW263.52 g/mol
LogP3.26
Rot. Bonds

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

7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 43152834) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID43152834
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C9H8BrClO2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5H,1-3H2
InChIKeyDHAWBZDNZLRPCE-UHFFFAOYSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964696
3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117356338
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanesulfonyl chloride
CID 117478457
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyclopropylethanamine
CID 55031996
7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106689094
2-bromo-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methylbenzenesulfonamide
CID 35537941
(3-bromophenyl)-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanol
CID 61080813
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine (CID 43152834) is 7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine is Clc1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is DHAWBZDNZLRPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5H,1-3H2.
What are the key properties of 7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 263.52 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 43152834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).