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

C15H14Br2O3 — CID 63441682

IUPAC7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1ccoc1C(Br)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H14Br2O3/c1-9-3-6-20-15(9)14(17)10-7-12-13(8-11(10)16)19-5-2-4-18-12/h3,6-8,14H,2,4-5H2,1H3
InChIKeyIJDBTNVQTJQXKN-UHFFFAOYSA-N
MW402.08 g/mol
LogP5.00
Rot. Bonds2

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

7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 63441682) has the molecular formula C15H14Br2O3 and a molecular weight of 402.08 g/mol. Its IUPAC name is 7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID63441682
Molecular FormulaC15H14Br2O3
Molecular Weight402.08 g/mol
Exact Mass399.93
IUPAC Name7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1ccoc1C(Br)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H14Br2O3/c1-9-3-6-20-15(9)14(17)10-7-12-13(8-11(10)16)19-5-2-4-18-12/h3,6-8,14H,2,4-5H2,1H3
InChIKeyIJDBTNVQTJQXKN-UHFFFAOYSA-N
XLogP5.00
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.08
LogP ≤ 55.00
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)-(3-methylfuran-2-yl)methanol
CID 61087644
7-bromo-8-[bromo-(2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441237
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-methylfuran-3-yl)methanamine
CID 43464699
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
6-bromo-7-[bromo-(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63441059
7-bromo-8-[bromo-(5-chlorofuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 106689094
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2-bromofuran-3-yl)methanol
CID 106855349
6-chloro-7-[chloro-(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086051
2-[bromo-(4-bromonaphthalen-1-yl)methyl]-3-methylfuran
CID 79597785
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylfuran-2-yl)methanol
CID 61081396
7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79808947
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(furan-2-yl)methanol
CID 61087648

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 63441682) is 7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Cc1ccoc1C(Br)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is IJDBTNVQTJQXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O3/c1-9-3-6-20-15(9)14(17)10-7-12-13(8-11(10)16)19-5-2-4-18-12/h3,6-8,14H,2,4-5H2,1H3.
What are the key properties of 7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-[bromo-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 402.08 g/mol, XLogP of 5.00, 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-(3-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 63441682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).