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

C20H16N6O — CID 5379057

IUPAC(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one
SMILES[N-]=[N+]=Nc1ccc(/C=C2\CCC/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1
InChIInChI=1S/C20H16N6O/c21-25-23-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)27)13-15-6-10-19(11-7-15)24-26-22/h4-13H,1-3H2/b16-12+,17-13+
InChIKeyUZNOMHUYXSAUPB-UNZYHPAISA-N
MW356.39 g/mol
LogP6.79
Rot. Bonds4

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

(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one (PubChem CID 5379057) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one
PubChem CID5379057
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one
SMILES[N-]=[N+]=Nc1ccc(/C=C2\CCC/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1
InChIInChI=1S/C20H16N6O/c21-25-23-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)27)13-15-6-10-19(11-7-15)24-26-22/h4-13H,1-3H2/b16-12+,17-13+
InChIKeyUZNOMHUYXSAUPB-UNZYHPAISA-N
XLogP6.79
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 56.79
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,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-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

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one (CID 5379057) is (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one is [N-]=[N+]=Nc1ccc(/C=C2\CCC/C(=C\c3ccc(N=[N+]=[N-])cc3)C2=O)cc1.
What is the InChIKey of (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one?
The InChIKey is UZNOMHUYXSAUPB-UNZYHPAISA-N. The full InChI is InChI=1S/C20H16N6O/c21-25-23-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)27)13-15-6-10-19(11-7-15)24-26-22/h4-13H,1-3H2/b16-12+,17-13+.
What are the key properties of (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one has a molecular weight of 356.39 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(4-azidophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 5379057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).