3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine

C12H15BrO2 — CID 2764101

IUPAC3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine
SMILESCC(C)(Br)C1OCc2ccccc2CO1
InChIInChI=1S/C12H15BrO2/c1-12(2,13)11-14-7-9-5-3-4-6-10(9)8-15-11/h3-6,11H,7-8H2,1-2H3
InChIKeyYINPGRQOGVQJIL-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.23
Rot. Bonds1

About 3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine

3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine (PubChem CID 2764101) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine.

Molecular Properties

Compound Name3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine
PubChem CID2764101
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine
SMILESCC(C)(Br)C1OCc2ccccc2CO1
InChIInChI=1S/C12H15BrO2/c1-12(2,13)11-14-7-9-5-3-4-6-10(9)8-15-11/h3-6,11H,7-8H2,1-2H3
InChIKeyYINPGRQOGVQJIL-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine?
The IUPAC name of 3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine (CID 2764101) is 3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine.
What is the SMILES notation for 3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine?
The canonical SMILES for 3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine is CC(C)(Br)C1OCc2ccccc2CO1.
What is the InChIKey of 3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine?
The InChIKey is YINPGRQOGVQJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-12(2,13)11-14-7-9-5-3-4-6-10(9)8-15-11/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine?
3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine has a molecular weight of 271.15 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromopropan-2-yl)-1,5-dihydro-2,4-benzodioxepine is sourced from PubChem (CID 2764101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).