7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine

C14H12BrClO3 — CID 61085543

IUPAC7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClC(c1ccc2c(c1)OCCCO2)c1ccc(Br)o1
InChIInChI=1S/C14H12BrClO3/c15-13-5-4-11(19-13)14(16)9-2-3-10-12(8-9)18-7-1-6-17-10/h2-5,8,14H,1,6-7H2
InChIKeyFMJVEDXFLQENNT-UHFFFAOYSA-N
MW343.60 g/mol
LogP4.53
Rot. Bonds2

About 7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine

7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 61085543) has the molecular formula C14H12BrClO3 and a molecular weight of 343.60 g/mol. Its IUPAC name is 7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID61085543
Molecular FormulaC14H12BrClO3
Molecular Weight343.60 g/mol
Exact Mass341.97
IUPAC Name7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESClC(c1ccc2c(c1)OCCCO2)c1ccc(Br)o1
InChIInChI=1S/C14H12BrClO3/c15-13-5-4-11(19-13)14(16)9-2-3-10-12(8-9)18-7-1-6-17-10/h2-5,8,14H,1,6-7H2
InChIKeyFMJVEDXFLQENNT-UHFFFAOYSA-N
XLogP4.53
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.60
LogP ≤ 54.53
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-[(3-bromo-4-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81460256
7-[chloro-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429848
7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684711
6-[chloro-(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 79083570
7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81111855
7-[(5-bromo-2-fluorophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429585
(3-bromo-4-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 115566324
7-[chloro-(2,3-dichlorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429460
7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085332
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
(3-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107947446
(3-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 61100919

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 61085543) is 7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine is ClC(c1ccc2c(c1)OCCCO2)c1ccc(Br)o1.
What is the InChIKey of 7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is FMJVEDXFLQENNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO3/c15-13-5-4-11(19-13)14(16)9-2-3-10-12(8-9)18-7-1-6-17-10/h2-5,8,14H,1,6-7H2.
What are the key properties of 7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 343.60 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromofuran-2-yl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 61085543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).