2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one

C18H19NO2 — CID 59944952

IUPAC2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=CN=C2C=CC(=O)C=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H19NO2/c1-12-9-13(10-16(17(12)21)18(2,3)4)11-19-14-5-7-15(20)8-6-14/h5-11H,1-4H3
InChIKeyODFPKFYERFDVIQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.51
Rot. Bonds1

About 2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one

2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 59944952) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID59944952
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC1=CC(=CN=C2C=CC(=O)C=C2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H19NO2/c1-12-9-13(10-16(17(12)21)18(2,3)4)11-19-14-5-7-15(20)8-6-14/h5-11H,1-4H3
InChIKeyODFPKFYERFDVIQ-UHFFFAOYSA-N
XLogP3.51
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.51
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'}

Analyze 2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Ditert-butyl-4-[[[4-oxo-3,5-bis(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944942
2,6-Ditert-butyl-4-[(1-methyl-4-pyridinylidene)methylimino]cyclohexa-2,5-dien-1-one
CID 10502473
2,4-Ditert-butyl-6-tert-butyliminocyclohexa-2,4-dien-1-one
CID 139117063
2,6-Ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 4083676
2,6-Ditert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 14508776
1-(2-tert-butyl-3H-quinoxalin-3-id-6-yl)-3,3-dimethylbutan-1-one;rubidium(1+)
CID 57560160
1-(3-tert-butyl-2H-quinoxalin-2-id-6-yl)-3,3-dimethylbutan-1-one;rubidium(1+)
CID 57560175
4-[(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 59944875
2-Tert-butyl-4-[[(3-tert-butyl-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 59944878
4-[[(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 59944919
2-Tert-butyl-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]-6-methylcyclohexa-2,5-dien-1-one
CID 59944929
2-Tert-butyl-4-[[(3,5-dichloro-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 59944937

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one (CID 59944952) is 2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one is CC1=CC(=CN=C2C=CC(=O)C=C2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is ODFPKFYERFDVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-9-13(10-16(17(12)21)18(2,3)4)11-19-14-5-7-15(20)8-6-14/h5-11H,1-4H3.
What are the key properties of 2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one?
2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 281.36 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59944952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).