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

C13H10Cl2NNaO3 — CID 131697927

IUPACsodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate
SMILESCc1cc(N=C2C=C(Cl)C(=O)C(Cl)=C2)ccc1[O-].O.[Na+]
InChIInChI=1S/C13H9Cl2NO2.Na.H2O/c1-7-4-8(2-3-12(7)17)16-9-5-10(14)13(18)11(15)6-9;;/h2-6,17H,1H3;;1H2/q;+1;/p-1
InChIKeyIWXAXMKDZIDRGC-UHFFFAOYSA-M
MW322.12 g/mol
LogP-0.85
Rot. Bonds1

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

sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate (PubChem CID 131697927) has the molecular formula C13H10Cl2NNaO3 and a molecular weight of 322.12 g/mol. Its IUPAC name is sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate.

Molecular Properties

Compound Namesodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate
PubChem CID131697927
Molecular FormulaC13H10Cl2NNaO3
Molecular Weight322.12 g/mol
Exact Mass320.99
IUPAC Namesodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate
SMILESCc1cc(N=C2C=C(Cl)C(=O)C(Cl)=C2)ccc1[O-].O.[Na+]
InChIInChI=1S/C13H9Cl2NO2.Na.H2O/c1-7-4-8(2-3-12(7)17)16-9-5-10(14)13(18)11(15)6-9;;/h2-6,17H,1H3;;1H2/q;+1;/p-1
InChIKeyIWXAXMKDZIDRGC-UHFFFAOYSA-M
XLogP-0.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 5-0.85
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]-2-methylphenolate;hydrate?
The IUPAC name of sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate (CID 131697927) is sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate.
What is the SMILES notation for sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate?
The canonical SMILES for sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate is Cc1cc(N=C2C=C(Cl)C(=O)C(Cl)=C2)ccc1[O-].O.[Na+].
What is the InChIKey of sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate?
The InChIKey is IWXAXMKDZIDRGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9Cl2NO2.Na.H2O/c1-7-4-8(2-3-12(7)17)16-9-5-10(14)13(18)11(15)6-9;;/h2-6,17H,1H3;;1H2/q;+1;/p-1.
What are the key properties of sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate?
sodium;4-[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]-2-methylphenolate;hydrate has a molecular weight of 322.12 g/mol, XLogP of -0.85, 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]-2-methylphenolate;hydrate is sourced from PubChem (CID 131697927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).