2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one

C14H14N6O — CID 175033908

IUPAC2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(=Cc2cccc(N=[N+]=[N-])c2N=[N+]=[N-])C1
InChIInChI=1S/C14H14N6O/c1-9-5-6-13(21)11(7-9)8-10-3-2-4-12(17-19-15)14(10)18-20-16/h2-4,8-9H,5-7H2,1H3
InChIKeyVSBZSDBAGOQJDP-UHFFFAOYSA-N
MW282.31 g/mol
LogP5.34
Rot. Bonds3

About 2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one

2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 175033908) has the molecular formula C14H14N6O and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID175033908
Molecular FormulaC14H14N6O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(=Cc2cccc(N=[N+]=[N-])c2N=[N+]=[N-])C1
InChIInChI=1S/C14H14N6O/c1-9-5-6-13(21)11(7-9)8-10-3-2-4-12(17-19-15)14(10)18-20-16/h2-4,8-9H,5-7H2,1H3
InChIKeyVSBZSDBAGOQJDP-UHFFFAOYSA-N
XLogP5.34
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.31
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of 2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one (CID 175033908) is 2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for 2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one is CC1CCC(=O)C(=Cc2cccc(N=[N+]=[N-])c2N=[N+]=[N-])C1.
What is the InChIKey of 2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is VSBZSDBAGOQJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O/c1-9-5-6-13(21)11(7-9)8-10-3-2-4-12(17-19-15)14(10)18-20-16/h2-4,8-9H,5-7H2,1H3.
What are the key properties of 2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one?
2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 282.31 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-diazidophenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 175033908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).