6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine

C14H12BrClO3 — CID 114822442

IUPAC6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc(C(Cl)c2cc3c(cc2Br)OCCO3)co1
InChIInChI=1S/C14H12BrClO3/c1-8-4-9(7-19-8)14(16)10-5-12-13(6-11(10)15)18-3-2-17-12/h4-7,14H,2-3H2,1H3
InChIKeyYLEJZYHETZGNGP-UHFFFAOYSA-N
MW343.60 g/mol
LogP4.45
Rot. Bonds2

About 6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 114822442) has the molecular formula C14H12BrClO3 and a molecular weight of 343.60 g/mol. Its IUPAC name is 6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID114822442
Molecular FormulaC14H12BrClO3
Molecular Weight343.60 g/mol
Exact Mass341.97
IUPAC Name6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc(C(Cl)c2cc3c(cc2Br)OCCO3)co1
InChIInChI=1S/C14H12BrClO3/c1-8-4-9(7-19-8)14(16)10-5-12-13(6-11(10)15)18-3-2-17-12/h4-7,14H,2-3H2,1H3
InChIKeyYLEJZYHETZGNGP-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
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-8-[chloro-(5-methylfuran-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 114822441
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114819851
6-bromo-7-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084213
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433203
6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 63433116
6-bromo-7-[chloro-(3-chloro-2-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 107099079
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433202
7-bromo-8-[(3-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433244
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine (CID 114822442) is 6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine is Cc1cc(C(Cl)c2cc3c(cc2Br)OCCO3)co1.
What is the InChIKey of 6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is YLEJZYHETZGNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClO3/c1-8-4-9(7-19-8)14(16)10-5-12-13(6-11(10)15)18-3-2-17-12/h4-7,14H,2-3H2,1H3.
What are the key properties of 6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 343.60 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[chloro-(5-methylfuran-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 114822442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).