1,2-dihydropyridin-1-ium-1-amine iodide

C5H9IN2 — CID 134877053

IUPAC1,2-dihydropyridin-1-ium-1-amine iodide
SMILESN[NH+]1C=CC=CC1.[I-]
InChIInChI=1S/C5H8N2.HI/c6-7-4-2-1-3-5-7;/h1-4H,5-6H2;1H
InChIKeyKHYAYMJCCQLDOA-UHFFFAOYSA-N
MW224.05 g/mol
LogP-4.17
Rot. Bonds

About 1,2-dihydropyridin-1-ium-1-amine iodide

1,2-dihydropyridin-1-ium-1-amine iodide (PubChem CID 134877053) has the molecular formula C5H9IN2 and a molecular weight of 224.05 g/mol. Its IUPAC name is 1,2-dihydropyridin-1-ium-1-amine iodide.

Molecular Properties

Compound Name1,2-dihydropyridin-1-ium-1-amine iodide
PubChem CID134877053
Molecular FormulaC5H9IN2
Molecular Weight224.05 g/mol
Exact Mass223.98
IUPAC Name1,2-dihydropyridin-1-ium-1-amine iodide
SMILESN[NH+]1C=CC=CC1.[I-]
InChIInChI=1S/C5H8N2.HI/c6-7-4-2-1-3-5-7;/h1-4H,5-6H2;1H
InChIKeyKHYAYMJCCQLDOA-UHFFFAOYSA-N
XLogP-4.17
TPSA30.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.05
LogP ≤ 5-4.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydropyridin-1-ium-1-amine iodide?
The IUPAC name of 1,2-dihydropyridin-1-ium-1-amine iodide (CID 134877053) is 1,2-dihydropyridin-1-ium-1-amine iodide.
What is the SMILES notation for 1,2-dihydropyridin-1-ium-1-amine iodide?
The canonical SMILES for 1,2-dihydropyridin-1-ium-1-amine iodide is N[NH+]1C=CC=CC1.[I-].
What is the InChIKey of 1,2-dihydropyridin-1-ium-1-amine iodide?
The InChIKey is KHYAYMJCCQLDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.HI/c6-7-4-2-1-3-5-7;/h1-4H,5-6H2;1H.
What are the key properties of 1,2-dihydropyridin-1-ium-1-amine iodide?
1,2-dihydropyridin-1-ium-1-amine iodide has a molecular weight of 224.05 g/mol, XLogP of -4.17, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydropyridin-1-ium-1-amine iodide is sourced from PubChem (CID 134877053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).