2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane

C14H17BrO2 — CID 174453311

IUPAC2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane
SMILESCOc1cc(OC)c(C2CCC3CC32)cc1Br
InChIInChI=1S/C14H17BrO2/c1-16-13-7-14(17-2)12(15)6-11(13)9-4-3-8-5-10(8)9/h6-10H,3-5H2,1-2H3
InChIKeyLDOPTVODTZHDOY-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.98
Rot. Bonds3

About 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane

2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane (PubChem CID 174453311) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane
PubChem CID174453311
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane
SMILESCOc1cc(OC)c(C2CCC3CC32)cc1Br
InChIInChI=1S/C14H17BrO2/c1-16-13-7-14(17-2)12(15)6-11(13)9-4-3-8-5-10(8)9/h6-10H,3-5H2,1-2H3
InChIKeyLDOPTVODTZHDOY-UHFFFAOYSA-N
XLogP3.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane?
The IUPAC name of 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane (CID 174453311) is 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane.
What is the SMILES notation for 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane?
The canonical SMILES for 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane is COc1cc(OC)c(C2CCC3CC32)cc1Br.
What is the InChIKey of 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane?
The InChIKey is LDOPTVODTZHDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-16-13-7-14(17-2)12(15)6-11(13)9-4-3-8-5-10(8)9/h6-10H,3-5H2,1-2H3.
What are the key properties of 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane?
2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane has a molecular weight of 297.19 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-dimethoxyphenyl)bicyclo[3.1.0]hexane is sourced from PubChem (CID 174453311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).