4-pyridin-1-ium-1-ylaniline nitrite

C11H11N3O2 — CID 22001021

IUPAC4-pyridin-1-ium-1-ylaniline nitrite
SMILESNc1ccc(-[n+]2ccccc2)cc1.O=N[O-]
InChIInChI=1S/C11H11N2.HNO2/c12-10-4-6-11(7-5-10)13-8-2-1-3-9-13;2-1-3/h1-9H,12H2;(H,2,3)/q+1;/p-1
InChIKeyYWAROBIFWSVVGW-UHFFFAOYSA-M
MW217.23 g/mol
LogP1.80
Rot. Bonds1

About 4-pyridin-1-ium-1-ylaniline nitrite

4-pyridin-1-ium-1-ylaniline nitrite (PubChem CID 22001021) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4-pyridin-1-ium-1-ylaniline nitrite.

Molecular Properties

Compound Name4-pyridin-1-ium-1-ylaniline nitrite
PubChem CID22001021
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4-pyridin-1-ium-1-ylaniline nitrite
SMILESNc1ccc(-[n+]2ccccc2)cc1.O=N[O-]
InChIInChI=1S/C11H11N2.HNO2/c12-10-4-6-11(7-5-10)13-8-2-1-3-9-13;2-1-3/h1-9H,12H2;(H,2,3)/q+1;/p-1
InChIKeyYWAROBIFWSVVGW-UHFFFAOYSA-M
XLogP1.80
TPSA82.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 4-pyridin-1-ium-1-ylaniline nitrite?
The IUPAC name of 4-pyridin-1-ium-1-ylaniline nitrite (CID 22001021) is 4-pyridin-1-ium-1-ylaniline nitrite.
What is the SMILES notation for 4-pyridin-1-ium-1-ylaniline nitrite?
The canonical SMILES for 4-pyridin-1-ium-1-ylaniline nitrite is Nc1ccc(-[n+]2ccccc2)cc1.O=N[O-].
What is the InChIKey of 4-pyridin-1-ium-1-ylaniline nitrite?
The InChIKey is YWAROBIFWSVVGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N2.HNO2/c12-10-4-6-11(7-5-10)13-8-2-1-3-9-13;2-1-3/h1-9H,12H2;(H,2,3)/q+1;/p-1.
What are the key properties of 4-pyridin-1-ium-1-ylaniline nitrite?
4-pyridin-1-ium-1-ylaniline nitrite has a molecular weight of 217.23 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-1-ium-1-ylaniline nitrite is sourced from PubChem (CID 22001021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).