7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine

C14H16Br2O2 — CID 79838544

IUPAC7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine
SMILESCC1(C)CC(Br)c2c3c(cc(Br)c21)OCCCO3
InChIInChI=1S/C14H16Br2O2/c1-14(2)7-9(16)11-12(14)8(15)6-10-13(11)18-5-3-4-17-10/h6,9H,3-5,7H2,1-2H3
InChIKeyVWWUZAVGTRYQBD-UHFFFAOYSA-N
MW376.09 g/mol
LogP4.73
Rot. Bonds

About 7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine

7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine (PubChem CID 79838544) has the molecular formula C14H16Br2O2 and a molecular weight of 376.09 g/mol. Its IUPAC name is 7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine.

Molecular Properties

Compound Name7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine
PubChem CID79838544
Molecular FormulaC14H16Br2O2
Molecular Weight376.09 g/mol
Exact Mass373.95
IUPAC Name7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine
SMILESCC1(C)CC(Br)c2c3c(cc(Br)c21)OCCCO3
InChIInChI=1S/C14H16Br2O2/c1-14(2)7-9(16)11-12(14)8(15)6-10-13(11)18-5-3-4-17-10/h6,9H,3-5,7H2,1-2H3
InChIKeyVWWUZAVGTRYQBD-UHFFFAOYSA-N
XLogP4.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 54.73
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 7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine?
The IUPAC name of 7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine (CID 79838544) is 7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine.
What is the SMILES notation for 7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine?
The canonical SMILES for 7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine is CC1(C)CC(Br)c2c3c(cc(Br)c21)OCCCO3.
What is the InChIKey of 7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine?
The InChIKey is VWWUZAVGTRYQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O2/c1-14(2)7-9(16)11-12(14)8(15)6-10-13(11)18-5-3-4-17-10/h6,9H,3-5,7H2,1-2H3.
What are the key properties of 7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine?
7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine has a molecular weight of 376.09 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine is sourced from PubChem (CID 79838544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).