sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate

C12H10Cl2NNaO4 — CID 23696612

IUPACsodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate
SMILESO.O.O=C1C(Cl)=CC(=Nc2ccc([O-])cc2)C=C1Cl.[Na+]
InChIInChI=1S/C12H7Cl2NO2.Na.2H2O/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;;;/h1-6,16H;;2*1H2/q;+1;;/p-1
InChIKeyWZHXLAHEFATELD-UHFFFAOYSA-M
MW326.11 g/mol
LogP-1.98
Rot. Bonds1

About sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate

sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate (PubChem CID 23696612) has the molecular formula C12H10Cl2NNaO4 and a molecular weight of 326.11 g/mol. Its IUPAC name is sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate.

Molecular Properties

Compound Namesodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate
PubChem CID23696612
Molecular FormulaC12H10Cl2NNaO4
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Namesodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate
SMILESO.O.O=C1C(Cl)=CC(=Nc2ccc([O-])cc2)C=C1Cl.[Na+]
InChIInChI=1S/C12H7Cl2NO2.Na.2H2O/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;;;/h1-6,16H;;2*1H2/q;+1;;/p-1
InChIKeyWZHXLAHEFATELD-UHFFFAOYSA-M
XLogP-1.98
TPSA115.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate?
The IUPAC name of sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate (CID 23696612) is sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate.
What is the SMILES notation for sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate?
The canonical SMILES for sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate is O.O.O=C1C(Cl)=CC(=Nc2ccc([O-])cc2)C=C1Cl.[Na+].
What is the InChIKey of sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate?
The InChIKey is WZHXLAHEFATELD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7Cl2NO2.Na.2H2O/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7;;;/h1-6,16H;;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate?
sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate has a molecular weight of 326.11 g/mol, XLogP of -1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate;dihydrate is sourced from PubChem (CID 23696612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).