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

C21H18N6O — CID 6379368

IUPAC(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1C/C(=C/c2ccc(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-BQWARBPISA-N
MW370.42 g/mol
LogP7.04
Rot. Bonds4

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

(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 6379368) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID6379368
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name(2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1C/C(=C/c2ccc(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-BQWARBPISA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one (CID 6379368) is (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one is CC1C/C(=C/c2ccc(N=[N+]=[N-])cc2)C(=O)/C(=C/c2ccc(N=[N+]=[N-])cc2)C1.
What is the InChIKey of (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is MLIWQXBKMZNZNF-BQWARBPISA-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 (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one?
(2Z,6E)-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 (2Z,6E)-2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 6379368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).