sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one

C14H20NNaO2 — CID 23711450

IUPACsodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=N[O-])C=C(C(C)(C)C)C1=O.[Na+]
InChIInChI=1S/C14H21NO2.Na/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6;/h7-8,17H,1-6H3;/q;+1/p-1
InChIKeyFHOVUFKIBRMBJG-UHFFFAOYSA-M
MW257.31 g/mol
LogP0.46
Rot. Bonds

About sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one

sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one (PubChem CID 23711450) has the molecular formula C14H20NNaO2 and a molecular weight of 257.31 g/mol. Its IUPAC name is sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Namesodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one
PubChem CID23711450
Molecular FormulaC14H20NNaO2
Molecular Weight257.31 g/mol
Exact Mass257.14
IUPAC Namesodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=N[O-])C=C(C(C)(C)C)C1=O.[Na+]
InChIInChI=1S/C14H21NO2.Na/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6;/h7-8,17H,1-6H3;/q;+1/p-1
InChIKeyFHOVUFKIBRMBJG-UHFFFAOYSA-M
XLogP0.46
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.46
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'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-(4-nitrophenyl)iminocyclohexa-2,5-dien-1-one
CID 134924354
potassium 2,6-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one
CID 21236093
[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 2906045
2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one
CID 10966861
2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 14373787
2,6-ditert-butyl-4-(3,5-ditert-butyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)peroxy-4-methylcyclohexa-2,5-dien-1-one
CID 10994331
lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one
CID 21239746
2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one
CID 177403692
4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 74220824
2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
CID 21301916
2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one
CID 19779195
[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (E)-3-(furan-2-yl)prop-2-enoate
CID 171977268

Frequently Asked Questions

What is the IUPAC name of sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one?
The IUPAC name of sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one (CID 23711450) is sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one?
The canonical SMILES for sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=N[O-])C=C(C(C)(C)C)C1=O.[Na+].
What is the InChIKey of sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one?
The InChIKey is FHOVUFKIBRMBJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21NO2.Na/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6;/h7-8,17H,1-6H3;/q;+1/p-1.
What are the key properties of sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one?
sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one has a molecular weight of 257.31 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 23711450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).