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

C11H9Cl2NO5 — CID 139056679

IUPAC2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate
SMILESO.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.c1cc[nH+]cc1
InChIInChI=1S/C6H2Cl2O4.C5H5N.H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-2-4-6-5-3-1;/h9,12H;1-5H;1H2
InChIKeyFIDBPFOXNGEJGP-UHFFFAOYSA-N
MW306.10 g/mol
LogP-0.37
Rot. Bonds

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

2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate (PubChem CID 139056679) has the molecular formula C11H9Cl2NO5 and a molecular weight of 306.10 g/mol. Its IUPAC name is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate.

Molecular Properties

Compound Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate
PubChem CID139056679
Molecular FormulaC11H9Cl2NO5
Molecular Weight306.10 g/mol
Exact Mass304.99
IUPAC Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate
SMILESO.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.c1cc[nH+]cc1
InChIInChI=1S/C6H2Cl2O4.C5H5N.H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-2-4-6-5-3-1;/h9,12H;1-5H;1H2
InChIKeyFIDBPFOXNGEJGP-UHFFFAOYSA-N
XLogP-0.37
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
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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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;hydrate?
The IUPAC name of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate (CID 139056679) is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate.
What is the SMILES notation for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate?
The canonical SMILES for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate is O.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.c1cc[nH+]cc1.
What is the InChIKey of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate?
The InChIKey is FIDBPFOXNGEJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2O4.C5H5N.H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-2-4-6-5-3-1;/h9,12H;1-5H;1H2.
What are the key properties of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate?
2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate has a molecular weight of 306.10 g/mol, XLogP of -0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 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;hydrate is sourced from PubChem (CID 139056679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).