2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine

C18H10I2N2O4 — CID 139194386

IUPAC2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine
SMILESO=C1C(O)=C(I)C(=O)C(O)=C1I.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C6H2I2O4/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
InChIKeyFUJPQKJNIOCKHF-UHFFFAOYSA-N
MW572.10 g/mol
LogP4.33
Rot. Bonds

About 2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine

2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine (PubChem CID 139194386) has the molecular formula C18H10I2N2O4 and a molecular weight of 572.10 g/mol. Its IUPAC name is 2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine.

Molecular Properties

Compound Name2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine
PubChem CID139194386
Molecular FormulaC18H10I2N2O4
Molecular Weight572.10 g/mol
Exact Mass571.87
IUPAC Name2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine
SMILESO=C1C(O)=C(I)C(=O)C(O)=C1I.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C6H2I2O4/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
InChIKeyFUJPQKJNIOCKHF-UHFFFAOYSA-N
XLogP4.33
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.10
LogP ≤ 54.33
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', '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
Phenazine fumaric acid
CID 20446339
Benzo[c]phenazin-3-one
CID 129787996
Phenazinium chloranilate
CID 139060021
2,5-Difluoro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;phenazine
CID 139194385
Phenazine mesaconic acid
CID 139195556
Phenazine bis(maleic acid)
CID 139195557
Phenazine;bis(prop-2-ynoic acid)
CID 168352674
Carbonic acid;phenazine
CID 69706750
But-2-enedioic acid;phenazine
CID 73679202
Periodic acid;phenazine
CID 140381825

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine?
The IUPAC name of 2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine (CID 139194386) is 2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine.
What is the SMILES notation for 2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine?
The canonical SMILES for 2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine is O=C1C(O)=C(I)C(=O)C(O)=C1I.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of 2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine?
The InChIKey is FUJPQKJNIOCKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C6H2I2O4/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-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine?
2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine has a molecular weight of 572.10 g/mol, XLogP of 4.33, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3,6-diiodocyclohexa-2,5-diene-1,4-dione;phenazine is sourced from PubChem (CID 139194386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).