4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one

C19H20BrNO — CID 59906357

IUPAC4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=C/c2ccc(Br)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C19H20BrNO/c1-13-9-15(10-17(18(13)22)19(2,3)4)12-21-11-14-5-7-16(20)8-6-14/h5-12H,1-4H3/b15-12?,21-11+
InChIKeyHMXFIZDZOUSVRB-WZTMBOJKSA-N
MW358.28 g/mol
LogP5.25
Rot. Bonds2

About 4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one

4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one (PubChem CID 59906357) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
PubChem CID59906357
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=C/N=C/c2ccc(Br)cc2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C19H20BrNO/c1-13-9-15(10-17(18(13)22)19(2,3)4)12-21-11-14-5-7-16(20)8-6-14/h5-12H,1-4H3/b15-12?,21-11+
InChIKeyHMXFIZDZOUSVRB-WZTMBOJKSA-N
XLogP5.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-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-[(naphthalen-2-ylmethylideneamino)methylidene]cyclohexa-2,5-dien-1-one
CID 58611361
(4Z)-2-tert-butyl-6-methyl-4-[[(4-methylphenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 20734254
(4Z)-2-tert-butyl-4-[[(2,4-dichlorophenyl)diazenyl]methylidene]-6-methylcyclohexa-2,5-dien-1-one
CID 20734274
2,6-ditert-butyl-4-[[[2,6-dibromo-4-[3,5-dibromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013458
(NE)-N-[(4-bromophenyl)methylidene]methanesulfonamide
CID 135084270
2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013367
4-chloro-N-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methylimino]benzamide
CID 121370129
N-[(4-bromophenyl)methylidene]hydroxylamine
CID 608088
(E)-(4-bromophenyl)methylidenehydrazine
CID 5325577
N-(4-bromophenyl)-1-(4-methylphenyl)methanimine
CID 525717
3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 135659443
2-(4-bromophenyl)-N-[(4-tert-butylphenyl)methylideneamino]acetamide
CID 3426300

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one (CID 59906357) is 4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one is CC1=CC(=C/N=C/c2ccc(Br)cc2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one?
The InChIKey is HMXFIZDZOUSVRB-WZTMBOJKSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-13-9-15(10-17(18(13)22)19(2,3)4)12-21-11-14-5-7-16(20)8-6-14/h5-12H,1-4H3/b15-12?,21-11+.
What are the key properties of 4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one?
4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one has a molecular weight of 358.28 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)methylideneamino]methylidene]-2-tert-butyl-6-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59906357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).