2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine

C16H12N2O4 — CID 139058138

IUPAC2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine
SMILESO=C1C=C(O)C(=O)C=C1O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.C6H4O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;7-3-1-4(8)6(10)2-5(3)9/h1-8H;1-2,7,10H
InChIKeyWPWCUQNCCKEPFF-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.17
Rot. Bonds1

About 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine

2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine (PubChem CID 139058138) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Name2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine
PubChem CID139058138
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine
SMILESO=C1C=C(O)C(=O)C=C1O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.C6H4O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;7-3-1-4(8)6(10)2-5(3)9/h1-8H;1-2,7,10H
InChIKeyWPWCUQNCCKEPFF-UHFFFAOYSA-N
XLogP2.17
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 6018993
(2E)-3-(3-Pyridinyl)-1-(4-pyridinyl)-2-propen-1-one
CID 5720233
(2Z,6E)-4-methyl-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 16188433
(3E,5E)-1-Methyl-3,5-bis[(pyridin-4-YL)methylidene]piperidin-4-one
CID 5470919
4-Methyl-2,6-bis(3-pyridinylmethylene)cyclohexanone
CID 1587345
3-(3-Pyridinyl)-1-(4-pyridinyl)-2-propen-1-one
CID 2839472
(3Z,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one
CID 6383479
Mcb-613
CID 2175947
(3Z,5E)-1-Methyl-3,5-bis[(pyridin-3-YL)methylidene]piperidin-4-one
CID 2265240
(3E,5E)-1-Methyl-3,5-bis(3-pyridinylmethylene)-4-piperidinone
CID 2265242
4-Methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one
CID 3639762
2,6-Bis(3-pyridylmethylene)cyclohexan-1-one
CID 5322711

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine?
The IUPAC name of 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine (CID 139058138) is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine.
What is the SMILES notation for 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine?
The canonical SMILES for 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine is O=C1C=C(O)C(=O)C=C1O.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine?
The InChIKey is WPWCUQNCCKEPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C6H4O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;7-3-1-4(8)6(10)2-5(3)9/h1-8H;1-2,7,10H.
What are the key properties of 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine?
2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine has a molecular weight of 296.28 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;4-pyridin-4-ylpyridine is sourced from PubChem (CID 139058138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).