sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate

C12H6Cl2NNaO2 — CID 23697652

IUPACsodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate
SMILESO=C1C=C(Cl)C(=Nc2ccc([O-])cc2)C(Cl)=C1.[Na+]
InChIInChI=1S/C12H7Cl2NO2.Na/c13-10-5-9(17)6-11(14)12(10)15-7-1-3-8(16)4-2-7;/h1-6,16H;/q;+1/p-1
InChIKeyNTDLTRGNJSGDIT-UHFFFAOYSA-M
MW290.08 g/mol
LogP-0.34
Rot. Bonds1

About sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate

sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate (PubChem CID 23697652) has the molecular formula C12H6Cl2NNaO2 and a molecular weight of 290.08 g/mol. Its IUPAC name is sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate.

Molecular Properties

Compound Namesodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate
PubChem CID23697652
Molecular FormulaC12H6Cl2NNaO2
Molecular Weight290.08 g/mol
Exact Mass288.97
IUPAC Namesodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate
SMILESO=C1C=C(Cl)C(=Nc2ccc([O-])cc2)C(Cl)=C1.[Na+]
InChIInChI=1S/C12H7Cl2NO2.Na/c13-10-5-9(17)6-11(14)12(10)15-7-1-3-8(16)4-2-7;/h1-6,16H;/q;+1/p-1
InChIKeyNTDLTRGNJSGDIT-UHFFFAOYSA-M
XLogP-0.34
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate?
The IUPAC name of sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate (CID 23697652) is sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate.
What is the SMILES notation for sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate?
The canonical SMILES for sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate is O=C1C=C(Cl)C(=Nc2ccc([O-])cc2)C(Cl)=C1.[Na+].
What is the InChIKey of sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate?
The InChIKey is NTDLTRGNJSGDIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7Cl2NO2.Na/c13-10-5-9(17)6-11(14)12(10)15-7-1-3-8(16)4-2-7;/h1-6,16H;/q;+1/p-1.
What are the key properties of sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate?
sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate has a molecular weight of 290.08 g/mol, XLogP of -0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2,6-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate is sourced from PubChem (CID 23697652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).