2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one

C21H18N6O — CID 54300896

IUPAC2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one
SMILESCC1CCC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C1=Cc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C21H18N6O/c1-14-2-7-17(12-15-3-8-18(9-4-15)24-26-22)21(28)20(14)13-16-5-10-19(11-6-16)25-27-23/h3-6,8-14H,2,7H2,1H3
InChIKeySEBXDQWAEJWYFY-UHFFFAOYSA-N
MW370.42 g/mol
LogP7.04
Rot. Bonds4

About 2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one

2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one (PubChem CID 54300896) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one
PubChem CID54300896
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one
SMILESCC1CCC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C1=Cc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C21H18N6O/c1-14-2-7-17(12-15-3-8-18(9-4-15)24-26-22)21(28)20(14)13-16-5-10-19(11-6-16)25-27-23/h3-6,8-14H,2,7H2,1H3
InChIKeySEBXDQWAEJWYFY-UHFFFAOYSA-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 2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one?
The IUPAC name of 2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one (CID 54300896) is 2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one?
The canonical SMILES for 2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one is CC1CCC(=Cc2ccc(N=[N+]=[N-])cc2)C(=O)C1=Cc1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of 2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one?
The InChIKey is SEBXDQWAEJWYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-14-2-7-17(12-15-3-8-18(9-4-15)24-26-22)21(28)20(14)13-16-5-10-19(11-6-16)25-27-23/h3-6,8-14H,2,7H2,1H3.
What are the key properties of 2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one?
2,6-bis[(4-azidophenyl)methylidene]-3-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 2,6-bis[(4-azidophenyl)methylidene]-3-methylcyclohexan-1-one is sourced from PubChem (CID 54300896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).