7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile

C25H7Cl2N7O3 — CID 158900328

IUPAC7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
SMILESN#Cc1nc2c([nH]c1=O)-c1ccc(Cl)cc1C2=O.N#Cc1nc2c(nc1C#N)-c1ccc(Cl)cc1C2=O
InChIInChI=1S/C13H3ClN4O.C12H4ClN3O2/c14-6-1-2-7-8(3-6)13(19)12-11(7)17-9(4-15)10(5-16)18-12;13-5-1-2-6-7(3-5)11(17)10-9(6)16-12(18)8(4-14)15-10/h1-3H;1-3H,(H,16,18)
InChIKeyJFIYDEARRSIRFK-UHFFFAOYSA-N
MW524.28 g/mol
LogP3.59
Rot. Bonds

About 7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile

7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile (PubChem CID 158900328) has the molecular formula C25H7Cl2N7O3 and a molecular weight of 524.28 g/mol. Its IUPAC name is 7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
PubChem CID158900328
Molecular FormulaC25H7Cl2N7O3
Molecular Weight524.28 g/mol
Exact Mass523.00
IUPAC Name7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
SMILESN#Cc1nc2c([nH]c1=O)-c1ccc(Cl)cc1C2=O.N#Cc1nc2c(nc1C#N)-c1ccc(Cl)cc1C2=O
InChIInChI=1S/C13H3ClN4O.C12H4ClN3O2/c14-6-1-2-7-8(3-6)13(19)12-11(7)17-9(4-15)10(5-16)18-12;13-5-1-2-6-7(3-5)11(17)10-9(6)16-12(18)8(4-14)15-10/h1-3H;1-3H,(H,16,18)
InChIKeyJFIYDEARRSIRFK-UHFFFAOYSA-N
XLogP3.59
TPSA177.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile?
The IUPAC name of 7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile (CID 158900328) is 7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile?
The canonical SMILES for 7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile is N#Cc1nc2c([nH]c1=O)-c1ccc(Cl)cc1C2=O.N#Cc1nc2c(nc1C#N)-c1ccc(Cl)cc1C2=O.
What is the InChIKey of 7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile?
The InChIKey is JFIYDEARRSIRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3ClN4O.C12H4ClN3O2/c14-6-1-2-7-8(3-6)13(19)12-11(7)17-9(4-15)10(5-16)18-12;13-5-1-2-6-7(3-5)11(17)10-9(6)16-12(18)8(4-14)15-10/h1-3H;1-3H,(H,16,18).
What are the key properties of 7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile?
7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile has a molecular weight of 524.28 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3,9-dioxo-4H-indeno[1,2-b]pyrazine-2-carbonitrile;7-chloro-9-oxoindeno[1,2-b]pyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 158900328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).