3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene

C13H13Cl2N — CID 10220657

IUPAC3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESClc1ccc(C2=CC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C13H13Cl2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4-5,7,10-11,16H,2-3,6H2
InChIKeyWNTMTTVEDFGEMS-UHFFFAOYSA-N
MW254.16 g/mol
LogP3.90
Rot. Bonds1

About 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene

3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 10220657) has the molecular formula C13H13Cl2N and a molecular weight of 254.16 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID10220657
Molecular FormulaC13H13Cl2N
Molecular Weight254.16 g/mol
Exact Mass253.04
IUPAC Name3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESClc1ccc(C2=CC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C13H13Cl2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4-5,7,10-11,16H,2-3,6H2
InChIKeyWNTMTTVEDFGEMS-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 10220657) is 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene is Clc1ccc(C2=CC3CCC(C2)N3)cc1Cl.
What is the InChIKey of 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is WNTMTTVEDFGEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N/c14-12-4-1-8(7-13(12)15)9-5-10-2-3-11(6-9)16-10/h1,4-5,7,10-11,16H,2-3,6H2.
What are the key properties of 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 254.16 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 10220657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).