ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium

C9H13N3O — CID 171384866

IUPACethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium
SMILESCC[N+]([O-])=NNc1ccc(C)cc1
InChIInChI=1S/C9H13N3O/c1-3-12(13)11-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyCQJCFLARBIANJN-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.30
Rot. Bonds3

About ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium

ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium (PubChem CID 171384866) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium.

Molecular Properties

Compound Nameethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium
PubChem CID171384866
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Nameethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium
SMILESCC[N+]([O-])=NNc1ccc(C)cc1
InChIInChI=1S/C9H13N3O/c1-3-12(13)11-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyCQJCFLARBIANJN-UHFFFAOYSA-N
XLogP2.30
TPSA50.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium?
The IUPAC name of ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium (CID 171384866) is ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium.
What is the SMILES notation for ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium?
The canonical SMILES for ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium is CC[N+]([O-])=NNc1ccc(C)cc1.
What is the InChIKey of ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium?
The InChIKey is CQJCFLARBIANJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-12(13)11-10-9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium?
ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium has a molecular weight of 179.22 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(4-methylphenyl)hydrazinylidene]-oxidoazanium is sourced from PubChem (CID 171384866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).