2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium

C16H10Cl2N2O4 — CID 139183749

IUPAC2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESO=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.C6H2Cl2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-8H;9,12H
InChIKeyKSPXQUFFPVRYOS-UHFFFAOYSA-N
MW365.17 g/mol
LogP-0.26
Rot. Bonds1

About 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium

2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium (PubChem CID 139183749) has the molecular formula C16H10Cl2N2O4 and a molecular weight of 365.17 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium.

Molecular Properties

Compound Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium
PubChem CID139183749
Molecular FormulaC16H10Cl2N2O4
Molecular Weight365.17 g/mol
Exact Mass364.00
IUPAC Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESO=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.C6H2Cl2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-8H;9,12H
InChIKeyKSPXQUFFPVRYOS-UHFFFAOYSA-N
XLogP-0.26
TPSA108.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4,4-Dipyridyl Dihydrochloride
CID 14208676
4,4'-Bipyridinium diperchlorate
CID 19097733
4,4'-Bipyridin-1-ium perchlorate dihydrate
CID 129822267
4,4'-Bipyridin-1-ium perchlorate
CID 129881264
2-Hydroxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine
CID 139036713
2-Deuteriooxy-3,4-dioxocyclobuten-1-olate;4-pyridin-1-ium-4-ylpyridine
CID 139036714
2,5-Dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate
CID 139056679
2,5-Dihydroxy-1,4-benzoquinone-4,4'-bipyridine (1/1)
CID 139058138
2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine
CID 139058946
4,4-Bipyridinium bis(hydrogen oxalate)
CID 139061188
Bis(3-picolinium) bromanilate
CID 139061678
4,4'-Bipyridine-1,1'-diium ethynedicarboxylate
CID 139062029

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium?
The IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium (CID 139183749) is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium.
What is the SMILES notation for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium?
The canonical SMILES for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium is O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.c1cc(-c2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium?
The InChIKey is KSPXQUFFPVRYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C6H2Cl2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-8H;9,12H.
What are the key properties of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium?
2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium has a molecular weight of 365.17 g/mol, XLogP of -0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium is sourced from PubChem (CID 139183749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).