7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine

C10H11BrO3 — CID 59517213

IUPAC7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine
SMILESCOc1cc(Br)cc2c1OCOCC2
InChIInChI=1S/C10H11BrO3/c1-12-9-5-8(11)4-7-2-3-13-6-14-10(7)9/h4-5H,2-3,6H2,1H3
InChIKeyQJFYDOXCFGUBOF-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.37
Rot. Bonds1

About 7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine

7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine (PubChem CID 59517213) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine.

Molecular Properties

Compound Name7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine
PubChem CID59517213
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine
SMILESCOc1cc(Br)cc2c1OCOCC2
InChIInChI=1S/C10H11BrO3/c1-12-9-5-8(11)4-7-2-3-13-6-14-10(7)9/h4-5H,2-3,6H2,1H3
InChIKeyQJFYDOXCFGUBOF-UHFFFAOYSA-N
XLogP2.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-7-methoxy-2,3-dihydro-1-benzofuran
CID 170265985
5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543301
2-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 117297220
(6-bromo-3,4-dihydro-2H-chromen-8-yl) methanesulfonate
CID 175517947
1-(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 117284527
(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methanesulfonyl chloride
CID 117411462
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
7-bromo-6-methoxy-2,3-dihydro-1-benzofuran
CID 84692337
7-bromo-9-methoxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 170982011
2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 117434905
1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one
CID 83890476
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635

Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine?
The IUPAC name of 7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine (CID 59517213) is 7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine.
What is the SMILES notation for 7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine?
The canonical SMILES for 7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine is COc1cc(Br)cc2c1OCOCC2.
What is the InChIKey of 7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine?
The InChIKey is QJFYDOXCFGUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-12-9-5-8(11)4-7-2-3-13-6-14-10(7)9/h4-5H,2-3,6H2,1H3.
What are the key properties of 7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine?
7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine has a molecular weight of 259.10 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-methoxy-4,5-dihydro-1,3-benzodioxepine is sourced from PubChem (CID 59517213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).