ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate

C15H17BrO2 — CID 167883473

IUPACethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate
SMILESCCOC(=O)C1CC2CC1(c1cccc(Br)c1)C2
InChIInChI=1S/C15H17BrO2/c1-2-18-14(17)13-6-10-8-15(13,9-10)11-4-3-5-12(16)7-11/h3-5,7,10,13H,2,6,8-9H2,1H3
InChIKeyVUQNTKGPUHBJAP-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.68
Rot. Bonds3

About ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate

ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 167883473) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate
PubChem CID167883473
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Nameethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate
SMILESCCOC(=O)C1CC2CC1(c1cccc(Br)c1)C2
InChIInChI=1S/C15H17BrO2/c1-2-18-14(17)13-6-10-8-15(13,9-10)11-4-3-5-12(16)7-11/h3-5,7,10,13H,2,6,8-9H2,1H3
InChIKeyVUQNTKGPUHBJAP-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate (CID 167883473) is ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate is CCOC(=O)C1CC2CC1(c1cccc(Br)c1)C2.
What is the InChIKey of ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is VUQNTKGPUHBJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO2/c1-2-18-14(17)13-6-10-8-15(13,9-10)11-4-3-5-12(16)7-11/h3-5,7,10,13H,2,6,8-9H2,1H3.
What are the key properties of ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate?
ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 309.20 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 167883473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).