3-chloropyridin-1-ium-1-amine iodide

C5H6ClIN2 — CID 68799483

IUPAC3-chloropyridin-1-ium-1-amine iodide
SMILESN[n+]1cccc(Cl)c1.[I-]
InChIInChI=1S/C5H6ClN2.HI/c6-5-2-1-3-8(7)4-5;/h1-4H,7H2;1H/q+1;/p-1
InChIKeyMUACILPZYXJBHR-UHFFFAOYSA-M
MW256.47 g/mol
LogP-2.65
Rot. Bonds

About 3-chloropyridin-1-ium-1-amine iodide

3-chloropyridin-1-ium-1-amine iodide (PubChem CID 68799483) has the molecular formula C5H6ClIN2 and a molecular weight of 256.47 g/mol. Its IUPAC name is 3-chloropyridin-1-ium-1-amine iodide.

Molecular Properties

Compound Name3-chloropyridin-1-ium-1-amine iodide
PubChem CID68799483
Molecular FormulaC5H6ClIN2
Molecular Weight256.47 g/mol
Exact Mass255.93
IUPAC Name3-chloropyridin-1-ium-1-amine iodide
SMILESN[n+]1cccc(Cl)c1.[I-]
InChIInChI=1S/C5H6ClN2.HI/c6-5-2-1-3-8(7)4-5;/h1-4H,7H2;1H/q+1;/p-1
InChIKeyMUACILPZYXJBHR-UHFFFAOYSA-M
XLogP-2.65
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.47
LogP ≤ 5-2.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloropyridin-1-ium-1-amine iodide?
The IUPAC name of 3-chloropyridin-1-ium-1-amine iodide (CID 68799483) is 3-chloropyridin-1-ium-1-amine iodide.
What is the SMILES notation for 3-chloropyridin-1-ium-1-amine iodide?
The canonical SMILES for 3-chloropyridin-1-ium-1-amine iodide is N[n+]1cccc(Cl)c1.[I-].
What is the InChIKey of 3-chloropyridin-1-ium-1-amine iodide?
The InChIKey is MUACILPZYXJBHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6ClN2.HI/c6-5-2-1-3-8(7)4-5;/h1-4H,7H2;1H/q+1;/p-1.
What are the key properties of 3-chloropyridin-1-ium-1-amine iodide?
3-chloropyridin-1-ium-1-amine iodide has a molecular weight of 256.47 g/mol, XLogP of -2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropyridin-1-ium-1-amine iodide is sourced from PubChem (CID 68799483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).