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

C15H13BrN2O — CID 20683548

IUPAC4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=N/c2cccc(Br)c2)C=C(C)C1=O
InChIInChI=1S/C15H13BrN2O/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+
InChIKeyXUUKKCJAAOTHKU-ISLYRVAYSA-N
MW317.19 g/mol
LogP4.89
Rot. Bonds2

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

4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 20683548) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID20683548
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=N/c2cccc(Br)c2)C=C(C)C1=O
InChIInChI=1S/C15H13BrN2O/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+
InChIKeyXUUKKCJAAOTHKU-ISLYRVAYSA-N
XLogP4.89
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.89
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

4-[[(3-chlorophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20734291
2,6-dimethyl-4-[(naphthalen-1-yldiazenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 20683540
N-(3-bromophenyl)iminomethanesulfonamide
CID 162405145
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
(3-bromophenyl)-(2-methylphenyl)diazene
CID 563793
(3-bromophenyl)-(4-nitrophenyl)diazene
CID 71382481
(4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 20734274
2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 59945010
N-(3-bromophenyl)-1-(2,5-dimethylfuran-3-yl)methanimine
CID 956109
4-[(3-bromophenyl)diazenyl]-2-ethanethioyl-5-methyl-1H-pyrazol-3-one
CID 136650469
2,6-dimethyl-4-phenyliminocyclohexa-2,5-dien-1-one
CID 12612114
4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
CID 59906357

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 20683548) is 4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=C/N=N/c2cccc(Br)c2)C=C(C)C1=O.
What is the InChIKey of 4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is XUUKKCJAAOTHKU-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H13BrN2O/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-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one?
4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 317.19 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromophenyl)diazenyl]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20683548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).