2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate

C11H9Cl2NO6 — CID 139078016

IUPAC2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate
SMILESO.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.Oc1ccc[nH+]c1
InChIInChI=1S/C6H2Cl2O4.C5H5NO.H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;7-5-2-1-3-6-4-5;/h9,12H;1-4,7H;1H2
InChIKeyMFODNBBEMYCHSE-UHFFFAOYSA-N
MW322.10 g/mol
LogP-0.66
Rot. Bonds

About 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate

2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate (PubChem CID 139078016) has the molecular formula C11H9Cl2NO6 and a molecular weight of 322.10 g/mol. Its IUPAC name is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate.

Molecular Properties

Compound Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate
PubChem CID139078016
Molecular FormulaC11H9Cl2NO6
Molecular Weight322.10 g/mol
Exact Mass320.98
IUPAC Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate
SMILESO.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.Oc1ccc[nH+]c1
InChIInChI=1S/C6H2Cl2O4.C5H5NO.H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;7-5-2-1-3-6-4-5;/h9,12H;1-4,7H;1H2
InChIKeyMFODNBBEMYCHSE-UHFFFAOYSA-N
XLogP-0.66
TPSA143.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate?
The IUPAC name of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate (CID 139078016) is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate.
What is the SMILES notation for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate?
The canonical SMILES for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate is O.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.Oc1ccc[nH+]c1.
What is the InChIKey of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate?
The InChIKey is MFODNBBEMYCHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2O4.C5H5NO.H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;7-5-2-1-3-6-4-5;/h9,12H;1-4,7H;1H2.
What are the key properties of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate?
2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate has a molecular weight of 322.10 g/mol, XLogP of -0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium-3-ol;hydrate is sourced from PubChem (CID 139078016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).