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

C11H15Cl2NO6 — CID 139082573

IUPAC2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium
SMILESC1COCC[NH2+]1.CO.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4.C4H9NO.CH4O/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-3-6-4-2-5-1;1-2/h9,12H;5H,1-4H2;2H,1H3
InChIKeyJOYPTSBWLNFPIN-UHFFFAOYSA-N
MW328.15 g/mol
LogP-1.85
Rot. Bonds

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

2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium (PubChem CID 139082573) has the molecular formula C11H15Cl2NO6 and a molecular weight of 328.15 g/mol. Its IUPAC name is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium.

Molecular Properties

Compound Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium
PubChem CID139082573
Molecular FormulaC11H15Cl2NO6
Molecular Weight328.15 g/mol
Exact Mass327.03
IUPAC Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium
SMILESC1COCC[NH2+]1.CO.O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4.C4H9NO.CH4O/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-3-6-4-2-5-1;1-2/h9,12H;5H,1-4H2;2H,1H3
InChIKeyJOYPTSBWLNFPIN-UHFFFAOYSA-N
XLogP-1.85
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;methanol;morpholin-4-ium?
The IUPAC name of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium (CID 139082573) is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium.
What is the SMILES notation for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium?
The canonical SMILES for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium is C1COCC[NH2+]1.CO.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;methanol;morpholin-4-ium?
The InChIKey is JOYPTSBWLNFPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2O4.C4H9NO.CH4O/c7-1-3(9)5(11)2(8)6(12)4(1)10;1-3-6-4-2-5-1;1-2/h9,12H;5H,1-4H2;2H,1H3.
What are the key properties of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium?
2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;methanol;morpholin-4-ium has a molecular weight of 328.15 g/mol, XLogP of -1.85, 0 rotatable bonds, 3 hydrogen bond donors, and 6 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;methanol;morpholin-4-ium is sourced from PubChem (CID 139082573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).