2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide

C9H13N2O2+ — CID 20802846

IUPAC2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide
SMILESCC(O)c1cc[n+](CC(N)=O)cc1
InChIInChI=1S/C9H12N2O2/c1-7(12)8-2-4-11(5-3-8)6-9(10)13/h2-5,7,12H,6H2,1H3,(H-,10,13)/p+1
InChIKeyDNILFPILUWXVOG-UHFFFAOYSA-O
MW181.21 g/mol
LogP-0.49
Rot. Bonds3

About 2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide

2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide (PubChem CID 20802846) has the molecular formula C9H13N2O2+ and a molecular weight of 181.21 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide
PubChem CID20802846
Molecular FormulaC9H13N2O2+
Molecular Weight181.21 g/mol
Exact Mass181.10
IUPAC Name2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide
SMILESCC(O)c1cc[n+](CC(N)=O)cc1
InChIInChI=1S/C9H12N2O2/c1-7(12)8-2-4-11(5-3-8)6-9(10)13/h2-5,7,12H,6H2,1H3,(H-,10,13)/p+1
InChIKeyDNILFPILUWXVOG-UHFFFAOYSA-O
XLogP-0.49
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
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 2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide?
The IUPAC name of 2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide (CID 20802846) is 2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide.
What is the SMILES notation for 2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide?
The canonical SMILES for 2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide is CC(O)c1cc[n+](CC(N)=O)cc1.
What is the InChIKey of 2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide?
The InChIKey is DNILFPILUWXVOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N2O2/c1-7(12)8-2-4-11(5-3-8)6-9(10)13/h2-5,7,12H,6H2,1H3,(H-,10,13)/p+1.
What are the key properties of 2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide?
2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide has a molecular weight of 181.21 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide is sourced from PubChem (CID 20802846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).