7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile

C13H7BrN2O2S2 — CID 71455836

IUPAC7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIInChI=1S/C13H7BrN2O2S2/c14-10-2-4-11(5-3-10)19-12-6-1-9(8-15)7-13(12)20(17,18)16-19/h1-7H
InChIKeyZXFJKUJFFQDHCO-UHFFFAOYSA-N
MW367.25 g/mol
LogP3.24
Rot. Bonds1

About 7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile

7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile (PubChem CID 71455836) has the molecular formula C13H7BrN2O2S2 and a molecular weight of 367.25 g/mol. Its IUPAC name is 7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile.

Molecular Properties

Compound Name7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile
PubChem CID71455836
Molecular FormulaC13H7BrN2O2S2
Molecular Weight367.25 g/mol
Exact Mass365.91
IUPAC Name7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile
SMILESN#Cc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIInChI=1S/C13H7BrN2O2S2/c14-10-2-4-11(5-3-10)19-12-6-1-9(8-15)7-13(12)20(17,18)16-19/h1-7H
InChIKeyZXFJKUJFFQDHCO-UHFFFAOYSA-N
XLogP3.24
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile?
The IUPAC name of 7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile (CID 71455836) is 7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile.
What is the SMILES notation for 7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile?
The canonical SMILES for 7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile is N#Cc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1.
What is the InChIKey of 7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile?
The InChIKey is ZXFJKUJFFQDHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O2S2/c14-10-2-4-11(5-3-10)19-12-6-1-9(8-15)7-13(12)20(17,18)16-19/h1-7H.
What are the key properties of 7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile?
7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile has a molecular weight of 367.25 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-9,9-dioxo-7λ4,9λ6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile is sourced from PubChem (CID 71455836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).