(2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one

C21H18N6O — CID 59931556

IUPAC(2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C21H18N6O/c1-14-10-17(12-15-2-6-19(7-3-15)24-26-22)21(28)18(11-14)13-16-4-8-20(9-5-16)25-27-23/h2-9,12-14H,10-11H2,1H3/b17-12+,18-13?
InChIKeyMLIWQXBKMZNZNF-KUHOPJCQSA-N
MW370.42 g/mol
LogP7.04
Rot. Bonds4

About (2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one

(2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 59931556) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is (2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID59931556
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name(2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1
InChIInChI=1S/C21H18N6O/c1-14-10-17(12-15-2-6-19(7-3-15)24-26-22)21(28)18(11-14)13-16-4-8-20(9-5-16)25-27-23/h2-9,12-14H,10-11H2,1H3/b17-12+,18-13?
InChIKeyMLIWQXBKMZNZNF-KUHOPJCQSA-N
XLogP7.04
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.42
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-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-Bis(4-(dimethylamino)benzylidene)-1-cyclohexanone
CID 1550696
Cyclohexanone, 2,6-bis[(4-azidophenyl)methylene]-4-methyl-
CID 79167
Cyclohexanone, 2,6-bis[(4-azidophenyl)methylene]-
CID 89294
2,6-Bis(4-azidobenzylidene)cyclohexanone
CID 5379057
2,6-Bis(4-azidobenzylidene)-4-methylcyclohexan-1-one
CID 5466536
(2E)-2-(4-aminobenzylidene)-6-isopropyl-3-methylcyclohexanone
CID 6533666
1-[4-[(4-Methylphenyl)diazenyl]phenyl]ethanone
CID 5084053
4'-(Phenylazo)acetophenone
CID 4650653
Cyclohexanone, 2,6-bis[(4-azidophenyl)methylene]-4-ethyl-
CID 44152667
2,6-di(p-Azidobenzal)-4-methylcyclohexanone
CID 6379368
Cyclohexanone, 2,6-bis[[4-(diethylamino)phenyl]methylene]-
CID 2322517
(2Z)-2-[(4-aminophenyl)methylidene]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 6250239

Frequently Asked Questions

What is the IUPAC name of (2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of (2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one (CID 59931556) is (2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for (2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for (2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one is CC1CC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1.
What is the InChIKey of (2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is MLIWQXBKMZNZNF-KUHOPJCQSA-N. The full InChI is InChI=1S/C21H18N6O/c1-14-10-17(12-15-2-6-19(7-3-15)24-26-22)21(28)18(11-14)13-16-4-8-20(9-5-16)25-27-23/h2-9,12-14H,10-11H2,1H3/b17-12+,18-13?.
What are the key properties of (2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
(2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 370.42 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 59931556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).