bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile)

C24H12Cl4N4O8 — CID 139084604

IUPACbis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile)
SMILESN#Cc1cc[nH+]cc1.N#Cc1cc[nH+]cc1.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/2C6H2Cl2O4.2C6H4N2/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*7-5-6-1-3-8-4-2-6/h2*9,12H;2*1-4H
InChIKeyGAHFEJDZGIEECP-UHFFFAOYSA-N
MW626.19 g/mol
LogP0.66
Rot. Bonds

About bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile)

bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile) (PubChem CID 139084604) has the molecular formula C24H12Cl4N4O8 and a molecular weight of 626.19 g/mol. Its IUPAC name is bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile).

Molecular Properties

Compound Namebis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile)
PubChem CID139084604
Molecular FormulaC24H12Cl4N4O8
Molecular Weight626.19 g/mol
Exact Mass623.94
IUPAC Namebis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile)
SMILESN#Cc1cc[nH+]cc1.N#Cc1cc[nH+]cc1.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/2C6H2Cl2O4.2C6H4N2/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*7-5-6-1-3-8-4-2-6/h2*9,12H;2*1-4H
InChIKeyGAHFEJDZGIEECP-UHFFFAOYSA-N
XLogP0.66
TPSA230.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.19
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile)?
The IUPAC name of bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile) (CID 139084604) is bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile).
What is the SMILES notation for bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile)?
The canonical SMILES for bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile) is N#Cc1cc[nH+]cc1.N#Cc1cc[nH+]cc1.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.
What is the InChIKey of bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile)?
The InChIKey is GAHFEJDZGIEECP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H2Cl2O4.2C6H4N2/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*7-5-6-1-3-8-4-2-6/h2*9,12H;2*1-4H.
What are the key properties of bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile)?
bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile) has a molecular weight of 626.19 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate);bis(pyridin-1-ium-4-carbonitrile) is sourced from PubChem (CID 139084604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).