3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene

C11H12BrNS — CID 130493793

IUPAC3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESBrc1cscc1C1=CC2CCC(C1)N2
InChIInChI=1S/C11H12BrNS/c12-11-6-14-5-10(11)7-3-8-1-2-9(4-7)13-8/h3,5-6,8-9,13H,1-2,4H2
InChIKeyZKRMPRLTBUSCEJ-UHFFFAOYSA-N
MW270.19 g/mol
LogP3.42
Rot. Bonds1

About 3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene

3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 130493793) has the molecular formula C11H12BrNS and a molecular weight of 270.19 g/mol. Its IUPAC name is 3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID130493793
Molecular FormulaC11H12BrNS
Molecular Weight270.19 g/mol
Exact Mass268.99
IUPAC Name3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESBrc1cscc1C1=CC2CCC(C1)N2
InChIInChI=1S/C11H12BrNS/c12-11-6-14-5-10(11)7-3-8-1-2-9(4-7)13-8/h3,5-6,8-9,13H,1-2,4H2
InChIKeyZKRMPRLTBUSCEJ-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.19
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene (CID 130493793) is 3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene is Brc1cscc1C1=CC2CCC(C1)N2.
What is the InChIKey of 3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is ZKRMPRLTBUSCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNS/c12-11-6-14-5-10(11)7-3-8-1-2-9(4-7)13-8/h3,5-6,8-9,13H,1-2,4H2.
What are the key properties of 3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene?
3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 270.19 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 130493793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).