2-pyridin-1-ium-1-ylacetamide chloride

C7H9ClN2O — CID 2756440

IUPAC2-pyridin-1-ium-1-ylacetamide chloride
SMILESNC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C7H8N2O.ClH/c8-7(10)6-9-4-2-1-3-5-9;/h1-5H,6H2,(H-,8,10);1H
InChIKeyIMJBHWDMQIYCEI-UHFFFAOYSA-N
MW172.62 g/mol
LogP-3.54
Rot. Bonds2

About 2-pyridin-1-ium-1-ylacetamide chloride

2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 2756440) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound Name2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID2756440
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name2-pyridin-1-ium-1-ylacetamide chloride
SMILESNC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C7H8N2O.ClH/c8-7(10)6-9-4-2-1-3-5-9;/h1-5H,6H2,(H-,8,10);1H
InChIKeyIMJBHWDMQIYCEI-UHFFFAOYSA-N
XLogP-3.54
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 5-3.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of 2-pyridin-1-ium-1-ylacetamide chloride (CID 2756440) is 2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for 2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for 2-pyridin-1-ium-1-ylacetamide chloride is NC(=O)C[n+]1ccccc1.[Cl-].
What is the InChIKey of 2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is IMJBHWDMQIYCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.ClH/c8-7(10)6-9-4-2-1-3-5-9;/h1-5H,6H2,(H-,8,10);1H.
What are the key properties of 2-pyridin-1-ium-1-ylacetamide chloride?
2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 172.62 g/mol, XLogP of -3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 2756440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).