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

C14H16BrClO2 — CID 79838644

IUPAC7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine
SMILESCC1(C)CC(Cl)c2c3c(cc(Br)c21)OCCCO3
InChIInChI=1S/C14H16BrClO2/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
InChIKeyCHFFEOUYUWEPBR-UHFFFAOYSA-N
MW331.64 g/mol
LogP4.57
Rot. Bonds

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

7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine (PubChem CID 79838644) has the molecular formula C14H16BrClO2 and a molecular weight of 331.64 g/mol. Its IUPAC name is 7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine.

Molecular Properties

Compound Name7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine
PubChem CID79838644
Molecular FormulaC14H16BrClO2
Molecular Weight331.64 g/mol
Exact Mass330.00
IUPAC Name7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine
SMILESCC1(C)CC(Cl)c2c3c(cc(Br)c21)OCCCO3
InChIInChI=1S/C14H16BrClO2/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
InChIKeyCHFFEOUYUWEPBR-UHFFFAOYSA-N
XLogP4.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine with MolForge

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Related Compounds

7,10-dibromo-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine
CID 79838544
4,7-dibromo-1-chloro-3,3-dimethyl-1,2-dihydroindene
CID 79837589
6-chloro-N,7,7-trimethyl-2,3,8,9-tetrahydrocyclopenta[h][1,4]benzodioxin-9-amine
CID 79838512
6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one
CID 79837264
10,16-dibromo-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-triene
CID 55223662
10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-ol
CID 62932992
10-chloro-N,14,14-trimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
CID 62933687
5-bromo-8,8-dimethyl-2,3,6,7-tetrahydrocyclopenta[g][1]benzofuran-6-amine
CID 104544159
7-bromo-N-ethyl-8-methyl-3,4,8,9,10,11-hexahydro-2H-benzo[i][1,5]benzodioxepin-11-amine
CID 115417486
6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 62772737
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
10-bromo-N-ethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
CID 62730255

Frequently Asked Questions

What is the IUPAC name of 7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine?
The IUPAC name of 7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine (CID 79838644) is 7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine.
What is the SMILES notation for 7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine?
The canonical SMILES for 7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine is CC1(C)CC(Cl)c2c3c(cc(Br)c21)OCCCO3.
What is the InChIKey of 7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine?
The InChIKey is CHFFEOUYUWEPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO2/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-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine?
7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine has a molecular weight of 331.64 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-10-chloro-8,8-dimethyl-3,4,9,10-tetrahydro-2H-cyclopenta[i][1,5]benzodioxepine is sourced from PubChem (CID 79838644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).