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

C12H9Cl2NO4 — CID 139197385

IUPAC2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2-methylpyridin-1-ium
SMILESCc1cccc[nH+]1.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4.C6H7N/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-6-4-2-3-5-7-6/h9,12H;2-5H,1H3
InChIKeyKIUALAUMJJFIAZ-UHFFFAOYSA-N
MW302.11 g/mol
LogP0.77
Rot. Bonds

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

2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2-methylpyridin-1-ium (PubChem CID 139197385) has the molecular formula C12H9Cl2NO4 and a molecular weight of 302.11 g/mol. Its IUPAC name is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2-methylpyridin-1-ium.

Molecular Properties

Compound Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2-methylpyridin-1-ium
PubChem CID139197385
Molecular FormulaC12H9Cl2NO4
Molecular Weight302.11 g/mol
Exact Mass300.99
IUPAC Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2-methylpyridin-1-ium
SMILESCc1cccc[nH+]1.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4.C6H7N/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-6-4-2-3-5-7-6/h9,12H;2-5H,1H3
InChIKeyKIUALAUMJJFIAZ-UHFFFAOYSA-N
XLogP0.77
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 50.77
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;2-methylpyridin-1-ium?
The IUPAC name of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2-methylpyridin-1-ium (CID 139197385) is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2-methylpyridin-1-ium.
What is the SMILES notation for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2-methylpyridin-1-ium?
The canonical SMILES for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2-methylpyridin-1-ium is Cc1cccc[nH+]1.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-methylpyridin-1-ium?
The InChIKey is KIUALAUMJJFIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2O4.C6H7N/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-6-4-2-3-5-7-6/h9,12H;2-5H,1H3.
What are the key properties of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2-methylpyridin-1-ium?
2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;2-methylpyridin-1-ium has a molecular weight of 302.11 g/mol, XLogP of 0.77, 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-methylpyridin-1-ium is sourced from PubChem (CID 139197385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).