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

C13H11Cl2NO4 — CID 139202289

IUPAC2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium
SMILESCc1cc[nH+]c(C)c1.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C7H9N.C6H2Cl2O4/c1-6-3-4-8-7(2)5-6;7-1-3(9)5(11)2(8)6(12)4(1)10/h3-5H,1-2H3;9,12H
InChIKeyILJJXZJWSDTZQX-UHFFFAOYSA-N
MW316.14 g/mol
LogP1.07
Rot. Bonds

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

2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium (PubChem CID 139202289) has the molecular formula C13H11Cl2NO4 and a molecular weight of 316.14 g/mol. Its IUPAC name is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium
PubChem CID139202289
Molecular FormulaC13H11Cl2NO4
Molecular Weight316.14 g/mol
Exact Mass315.01
IUPAC Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium
SMILESCc1cc[nH+]c(C)c1.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C7H9N.C6H2Cl2O4/c1-6-3-4-8-7(2)5-6;7-1-3(9)5(11)2(8)6(12)4(1)10/h3-5H,1-2H3;9,12H
InChIKeyILJJXZJWSDTZQX-UHFFFAOYSA-N
XLogP1.07
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 51.07
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'}

Analyze 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium 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;2,4-dimethylpyridin-1-ium?
The IUPAC name of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium (CID 139202289) is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium.
What is the SMILES notation for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium?
The canonical SMILES for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium is Cc1cc[nH+]c(C)c1.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.
What is the InChIKey of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium?
The InChIKey is ILJJXZJWSDTZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C6H2Cl2O4/c1-6-3-4-8-7(2)5-6;7-1-3(9)5(11)2(8)6(12)4(1)10/h3-5H,1-2H3;9,12H.
What are the key properties of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium?
2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2,4-dimethylpyridin-1-ium has a molecular weight of 316.14 g/mol, XLogP of 1.07, 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;2,4-dimethylpyridin-1-ium is sourced from PubChem (CID 139202289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).