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

C18H10Cl2N2O4 — CID 139060021

IUPAC2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium
SMILESO=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.c1ccc2[nH+]c3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C6H2Cl2O4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-8H;9,12H
InChIKeySNUJLSHJYJMLMT-UHFFFAOYSA-N
MW389.19 g/mol
LogP2.16
Rot. Bonds

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

2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium (PubChem CID 139060021) has the molecular formula C18H10Cl2N2O4 and a molecular weight of 389.19 g/mol. Its IUPAC name is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium.

Molecular Properties

Compound Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium
PubChem CID139060021
Molecular FormulaC18H10Cl2N2O4
Molecular Weight389.19 g/mol
Exact Mass388.00
IUPAC Name2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium
SMILESO=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.c1ccc2[nH+]c3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C6H2Cl2O4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-8H;9,12H
InChIKeySNUJLSHJYJMLMT-UHFFFAOYSA-N
XLogP2.16
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Phenazine-Chloranilicacid
CID 68419525
Phenazine-Bromanilicacid
CID 68422898
2,5-Difluoro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;phenazine
CID 139194385
2,5-Dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine
CID 139194386
Phenazine;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
CID 167655719

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium?
The IUPAC name of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium (CID 139060021) is 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium.
What is the SMILES notation for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium?
The canonical SMILES for 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium is O=C1C(O)=C(Cl)C(=O)C([O-])=C1Cl.c1ccc2[nH+]c3ccccc3nc2c1.
What is the InChIKey of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium?
The InChIKey is SNUJLSHJYJMLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C6H2Cl2O4/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-8H;9,12H.
What are the key properties of 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium?
2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;phenazin-5-ium has a molecular weight of 389.19 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 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;phenazin-5-ium is sourced from PubChem (CID 139060021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).