7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine

C12H15BrO2 — CID 84712960

IUPAC7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C12H15BrO2/c1-8(2)9-6-11-12(7-10(9)13)15-5-3-4-14-11/h6-8H,3-5H2,1-2H3
InChIKeyGERDUENXYHGQCY-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.73
Rot. Bonds1

About 7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine

7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 84712960) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID84712960
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C12H15BrO2/c1-8(2)9-6-11-12(7-10(9)13)15-5-3-4-14-11/h6-8H,3-5H2,1-2H3
InChIKeyGERDUENXYHGQCY-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
6-bromo-7-(1-bromoethyl)-2,3-dihydro-1,4-benzodioxine
CID 61096359
7-bromo-8-(1-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433286
7-bromo-8-(1-chloro-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 104521368
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-amine
CID 114874205
7-bromo-8-[bromo-(2,2,3,3-tetramethylcyclopropyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 66477143
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butan-1-amine
CID 43152851
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]propanamide
CID 4280356
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methyl-N-propylpropan-1-amine
CID 43497425
7-bromo-8-(1-bromo-2-ethylhexyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 63441375
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)-(2,2-dimethylcyclopropyl)methanamine
CID 107000925

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine (CID 84712960) is 7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine is CC(C)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is GERDUENXYHGQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-8(2)9-6-11-12(7-10(9)13)15-5-3-4-14-11/h6-8H,3-5H2,1-2H3.
What are the key properties of 7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 271.15 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 84712960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).