7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

C14H11Br2ClO3 — CID 106689094

IUPAC7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1ccc(C(Br)c2cc3c(cc2Br)OCCCO3)o1
InChIInChI=1S/C14H11Br2ClO3/c15-9-7-12-11(18-4-1-5-19-12)6-8(9)14(16)10-2-3-13(17)20-10/h2-3,6-7,14H,1,4-5H2
InChIKeyDNKFEGDLHFRKJO-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.34
Rot. Bonds2

About 7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 106689094) has the molecular formula C14H11Br2ClO3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID106689094
Molecular FormulaC14H11Br2ClO3
Molecular Weight422.50 g/mol
Exact Mass419.88
IUPAC Name7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClc1ccc(C(Br)c2cc3c(cc2Br)OCCCO3)o1
InChIInChI=1S/C14H11Br2ClO3/c15-9-7-12-11(18-4-1-5-19-12)6-8(9)14(16)10-2-3-13(17)20-10/h2-3,6-7,14H,1,4-5H2
InChIKeyDNKFEGDLHFRKJO-UHFFFAOYSA-N
XLogP5.34
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
CID 106684047
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(5-chlorofuran-2-yl)methanamine
CID 106684046
6-bromo-7-[bromo-(2-bromo-4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107991736
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441237
7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441682
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
6-bromo-7-[bromo-(4-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441600
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
7-bromo-8-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 43152834
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
6-bromo-7-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441639

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 106689094) is 7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Clc1ccc(C(Br)c2cc3c(cc2Br)OCCCO3)o1.
What is the InChIKey of 7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is DNKFEGDLHFRKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClO3/c15-9-7-12-11(18-4-1-5-19-12)6-8(9)14(16)10-2-3-13(17)20-10/h2-3,6-7,14H,1,4-5H2.
What are the key properties of 7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 422.50 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 106689094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).