9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine

C14H17BrO2 — CID 79838060

IUPAC9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine
SMILESCC1(C)CC(Br)c2cc3c(cc21)OCCCO3
InChIInChI=1S/C14H17BrO2/c1-14(2)8-11(15)9-6-12-13(7-10(9)14)17-5-3-4-16-12/h6-7,11H,3-5,8H2,1-2H3
InChIKeyNJQQJUBSGUHZMP-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.97
Rot. Bonds

About 9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine

9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine (PubChem CID 79838060) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine.

Molecular Properties

Compound Name9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine
PubChem CID79838060
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine
SMILESCC1(C)CC(Br)c2cc3c(cc21)OCCCO3
InChIInChI=1S/C14H17BrO2/c1-14(2)8-11(15)9-6-12-13(7-10(9)14)17-5-3-4-16-12/h6-7,11H,3-5,8H2,1-2H3
InChIKeyNJQQJUBSGUHZMP-UHFFFAOYSA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.97
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 9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine?
The IUPAC name of 9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine (CID 79838060) is 9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine.
What is the SMILES notation for 9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine?
The canonical SMILES for 9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine is CC1(C)CC(Br)c2cc3c(cc21)OCCCO3.
What is the InChIKey of 9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine?
The InChIKey is NJQQJUBSGUHZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-14(2)8-11(15)9-6-12-13(7-10(9)14)17-5-3-4-16-12/h6-7,11H,3-5,8H2,1-2H3.
What are the key properties of 9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine?
9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine has a molecular weight of 297.19 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7,7-dimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepine is sourced from PubChem (CID 79838060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).