4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

C15H13ClN2O — CID 20734291

IUPAC4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=N/c2cccc(Cl)c2)C=C(C)C1=O
InChIInChI=1S/C15H13ClN2O/c1-10-6-12(7-11(2)15(10)19)9-17-18-14-5-3-4-13(16)8-14/h3-9H,1-2H3/b18-17+
InChIKeyZEYDUIBERPDYMA-ISLYRVAYSA-N
MW272.74 g/mol
LogP4.78
Rot. Bonds2

About 4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one

4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 20734291) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID20734291
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=N/c2cccc(Cl)c2)C=C(C)C1=O
InChIInChI=1S/C15H13ClN2O/c1-10-6-12(7-11(2)15(10)19)9-17-18-14-5-3-4-13(16)8-14/h3-9H,1-2H3/b18-17+
InChIKeyZEYDUIBERPDYMA-ISLYRVAYSA-N
XLogP4.78
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-4-[(naphthalen-1-yldiazenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 20683540
(4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 20734274
2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58704961
2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 13007847
N-(3-chlorophenyl)iminobenzenesulfonamide
CID 12884558
2-[(3-chlorophenyl)diazenyl]propanedial
CID 131877084
2,6-ditert-butyl-4-[[[4-chloro-2-[5-chloro-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013487
(Z)-3-[(3-chlorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135868221
(3-chlorophenyl)-(5-methyl-1H-pyrazol-4-yl)diazene
CID 174472675
(4S)-4-[(3-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499272
4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 137126380
2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 157086611

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 20734291) is 4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=C/N=N/c2cccc(Cl)c2)C=C(C)C1=O.
What is the InChIKey of 4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is ZEYDUIBERPDYMA-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-10-6-12(7-11(2)15(10)19)9-17-18-14-5-3-4-13(16)8-14/h3-9H,1-2H3/b18-17+.
What are the key properties of 4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 272.74 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20734291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).