pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride

C12H13ClN2O2 — CID 45048793

IUPACpyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride
SMILESO=C([O-])C[n+]1ccccc1.[Cl-].c1cc[nH+]cc1
InChIInChI=1S/C7H7NO2.C5H5N.ClH/c9-7(10)6-8-4-2-1-3-5-8;1-2-4-6-5-3-1;/h1-5H,6H2;1-5H;1H
InChIKeyRRMUPIWOUXZEAT-UHFFFAOYSA-N
MW252.70 g/mol
LogP-3.77
Rot. Bonds2

About pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride

pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride (PubChem CID 45048793) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride.

Molecular Properties

Compound Namepyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride
PubChem CID45048793
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Namepyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride
SMILESO=C([O-])C[n+]1ccccc1.[Cl-].c1cc[nH+]cc1
InChIInChI=1S/C7H7NO2.C5H5N.ClH/c9-7(10)6-8-4-2-1-3-5-8;1-2-4-6-5-3-1;/h1-5H,6H2;1-5H;1H
InChIKeyRRMUPIWOUXZEAT-UHFFFAOYSA-N
XLogP-3.77
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 5-3.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride?
The IUPAC name of pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride (CID 45048793) is pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride.
What is the SMILES notation for pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride?
The canonical SMILES for pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride is O=C([O-])C[n+]1ccccc1.[Cl-].c1cc[nH+]cc1.
What is the InChIKey of pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride?
The InChIKey is RRMUPIWOUXZEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C5H5N.ClH/c9-7(10)6-8-4-2-1-3-5-8;1-2-4-6-5-3-1;/h1-5H,6H2;1-5H;1H.
What are the key properties of pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride?
pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride has a molecular weight of 252.70 g/mol, XLogP of -3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium;2-pyridin-1-ium-1-ylacetate;chloride is sourced from PubChem (CID 45048793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).