[2-(4-methylanilino)-4-pyridinyl]-oxidoazanium

C12H13N3O — CID 169022872

IUPAC[2-(4-methylanilino)-4-pyridinyl]-oxidoazanium
SMILESCc1ccc(Nc2cc([NH2+][O-])ccn2)cc1
InChIInChI=1S/C12H13N3O/c1-9-2-4-10(5-3-9)14-12-8-11(15-16)6-7-13-12/h2-8H,15H2,1H3,(H,13,14)
InChIKeyPIYCTOOOUSTWDW-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.83
Rot. Bonds3

About [2-(4-methylanilino)-4-pyridinyl]-oxidoazanium

[2-(4-methylanilino)-4-pyridinyl]-oxidoazanium (PubChem CID 169022872) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is [2-(4-methylanilino)-4-pyridinyl]-oxidoazanium.

Molecular Properties

Compound Name[2-(4-methylanilino)-4-pyridinyl]-oxidoazanium
PubChem CID169022872
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name[2-(4-methylanilino)-4-pyridinyl]-oxidoazanium
SMILESCc1ccc(Nc2cc([NH2+][O-])ccn2)cc1
InChIInChI=1S/C12H13N3O/c1-9-2-4-10(5-3-9)14-12-8-11(15-16)6-7-13-12/h2-8H,15H2,1H3,(H,13,14)
InChIKeyPIYCTOOOUSTWDW-UHFFFAOYSA-N
XLogP1.83
TPSA64.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-4-pyridinyl]-oxidoazanium?
The IUPAC name of [2-(4-methylanilino)-4-pyridinyl]-oxidoazanium (CID 169022872) is [2-(4-methylanilino)-4-pyridinyl]-oxidoazanium.
What is the SMILES notation for [2-(4-methylanilino)-4-pyridinyl]-oxidoazanium?
The canonical SMILES for [2-(4-methylanilino)-4-pyridinyl]-oxidoazanium is Cc1ccc(Nc2cc([NH2+][O-])ccn2)cc1.
What is the InChIKey of [2-(4-methylanilino)-4-pyridinyl]-oxidoazanium?
The InChIKey is PIYCTOOOUSTWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-9-2-4-10(5-3-9)14-12-8-11(15-16)6-7-13-12/h2-8H,15H2,1H3,(H,13,14).
What are the key properties of [2-(4-methylanilino)-4-pyridinyl]-oxidoazanium?
[2-(4-methylanilino)-4-pyridinyl]-oxidoazanium has a molecular weight of 215.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-4-pyridinyl]-oxidoazanium is sourced from PubChem (CID 169022872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).