4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

C17H17NO2 — CID 59944919

IUPAC4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=CN=C2C=C(C)C(=O)C(C)=C2)C=C(C)C1=O
InChIInChI=1S/C17H17NO2/c1-10-5-14(6-11(2)16(10)19)9-18-15-7-12(3)17(20)13(4)8-15/h5-9H,1-4H3
InChIKeySVHQTDQXNPVBRG-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.26
Rot. Bonds1

About 4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 59944919) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID59944919
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=CN=C2C=C(C)C(=O)C(C)=C2)C=C(C)C1=O
InChIInChI=1S/C17H17NO2/c1-10-5-14(6-11(2)16(10)19)9-18-15-7-12(3)17(20)13(4)8-15/h5-9H,1-4H3
InChIKeySVHQTDQXNPVBRG-UHFFFAOYSA-N
XLogP3.26
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.26
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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Related Compounds

2,6-Ditert-butyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 4083676
Benzo[d][1]benzazepin-11-one
CID 22390471
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
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-6-methyl-4-[[(4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944952
2,6-Ditert-butyl-4-[[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 59944993
2-[3-[(6-Oxocyclohexa-1,3-dien-1-yl)methylideneamino]but-2-en-2-yliminomethyl]cyclohexa-2,4-dien-1-one
CID 70538594
2-[4-[(6-Oxocyclohexa-1,3-dien-1-yl)methylideneamino]hex-3-en-3-yliminomethyl]cyclohexa-2,4-dien-1-one
CID 70539597
(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one
CID 88904062
(3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one
CID 118479685
4-[[[4-Oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino]methylidene]-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 140420415

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 59944919) is 4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=CN=C2C=C(C)C(=O)C(C)=C2)C=C(C)C1=O.
What is the InChIKey of 4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is SVHQTDQXNPVBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-10-5-14(6-11(2)16(10)19)9-18-15-7-12(3)17(20)13(4)8-15/h5-9H,1-4H3.
What are the key properties of 4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 267.33 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59944919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).