3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane

C22H24BrNO — CID 143252904

IUPAC3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane
SMILESBrc1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2.CC
InChIInChI=1S/C20H18BrNO.C2H6/c21-13-5-8-17-19(11-13)23-18-4-2-1-3-16(18)20(17)12-9-14-6-7-15(10-12)22-14;1-2/h1-5,8,11,14-15,22H,6-7,9-10H2;1-2H3
InChIKeyOTOPFHUNVHCFBB-UHFFFAOYSA-N
MW398.34 g/mol
LogP6.30
Rot. Bonds

About 3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane

3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane (PubChem CID 143252904) has the molecular formula C22H24BrNO and a molecular weight of 398.34 g/mol. Its IUPAC name is 3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane.

Molecular Properties

Compound Name3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane
PubChem CID143252904
Molecular FormulaC22H24BrNO
Molecular Weight398.34 g/mol
Exact Mass397.10
IUPAC Name3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane
SMILESBrc1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2.CC
InChIInChI=1S/C20H18BrNO.C2H6/c21-13-5-8-17-19(11-13)23-18-4-2-1-3-16(18)20(17)12-9-14-6-7-15(10-12)22-14;1-2/h1-5,8,11,14-15,22H,6-7,9-10H2;1-2H3
InChIKeyOTOPFHUNVHCFBB-UHFFFAOYSA-N
XLogP6.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane?
The IUPAC name of 3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane (CID 143252904) is 3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane.
What is the SMILES notation for 3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane?
The canonical SMILES for 3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane is Brc1ccc2c(c1)Oc1ccccc1C2=C1CC2CCC(C1)N2.CC.
What is the InChIKey of 3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane?
The InChIKey is OTOPFHUNVHCFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO.C2H6/c21-13-5-8-17-19(11-13)23-18-4-2-1-3-16(18)20(17)12-9-14-6-7-15(10-12)22-14;1-2/h1-5,8,11,14-15,22H,6-7,9-10H2;1-2H3.
What are the key properties of 3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane?
3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane has a molecular weight of 398.34 g/mol, XLogP of 6.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromoxanthen-9-ylidene)-8-azabicyclo[3.2.1]octane;ethane is sourced from PubChem (CID 143252904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).