5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine

C8H13BrO2 — CID 13257365

IUPAC5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine
SMILESCC(C)C1OCC=C(Br)CO1
InChIInChI=1S/C8H13BrO2/c1-6(2)8-10-4-3-7(9)5-11-8/h3,6,8H,4-5H2,1-2H3
InChIKeyOJIPBJCJGZGVBQ-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.29
Rot. Bonds1

About 5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine

5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine (PubChem CID 13257365) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine
PubChem CID13257365
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine
SMILESCC(C)C1OCC=C(Br)CO1
InChIInChI=1S/C8H13BrO2/c1-6(2)8-10-4-3-7(9)5-11-8/h3,6,8H,4-5H2,1-2H3
InChIKeyOJIPBJCJGZGVBQ-UHFFFAOYSA-N
XLogP2.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,7-Dihydro-2-isopropyl-1,3-dioxepin
CID 79447
1,1-Bis(allyloxy)-2-bromo-2-butene
CID 5469951
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CID 11160099
(E)-4-bromo-1,1-diethoxy-2-methyl-2-butene
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(E)-2-bromo-1-(methoxymethoxy)but-2-ene
CID 139030403
(E)-4-bromo-1,1-diethoxybut-2-ene
CID 14179247
2-(1-Bromoethyl)-2-methoxy-4,7-dihydro-1,3-dioxepine
CID 20271476
4-Bromo-1,1-diethoxy-2-methylbut-2-ene
CID 53718451
4-Bromo-1,1-diethoxybut-2-ene
CID 72728219
(Z)-4-bromo-1,1-diethoxy-2-methylbut-2-ene
CID 88757248
3-Bromo-2-ethoxy-2,5-dihydrofuran
CID 141346304
2-Bromo-1,1-bis(prop-2-enoxy)but-2-ene
CID 393194

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine (CID 13257365) is 5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine is CC(C)C1OCC=C(Br)CO1.
What is the InChIKey of 5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine?
The InChIKey is OJIPBJCJGZGVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c1-6(2)8-10-4-3-7(9)5-11-8/h3,6,8H,4-5H2,1-2H3.
What are the key properties of 5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine?
5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine has a molecular weight of 221.09 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-yl-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 13257365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).