3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid

C11H11ClN2O3 — CID 169465848

IUPAC3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid
SMILESCC(=O)NCC=Cc1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C11H11ClN2O3/c1-7(15)13-6-2-3-8-4-5-9(12)14-10(8)11(16)17/h2-5H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeySZCDPOFEVCADSN-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.58
Rot. Bonds4

About 3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid

3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid (PubChem CID 169465848) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid
PubChem CID169465848
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid
SMILESCC(=O)NCC=Cc1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C11H11ClN2O3/c1-7(15)13-6-2-3-8-4-5-9(12)14-10(8)11(16)17/h2-5H,6H2,1H3,(H,13,15)(H,16,17)
InChIKeySZCDPOFEVCADSN-UHFFFAOYSA-N
XLogP1.58
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-acetamidoprop-1-enyl)-2-chloropyridine-4-carboxylic acid
CID 169465856
N-[3-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)prop-2-enyl]acetamide
CID 169465666
N-[3-(2-amino-4-chloropyrimidin-5-yl)prop-2-enyl]acetamide
CID 169465228
N-[3-(2-chloro-4-hydroxyphenyl)prop-2-enyl]acetamide
CID 169465018
N-[3-(2,3-dichlorophenyl)prop-2-enyl]acetamide
CID 169464992
N-[3-(2-bromo-4-chlorophenyl)prop-2-enyl]acetamide
CID 169466504
N-[3-(3-amino-6-chloropyridazin-4-yl)prop-2-enyl]acetamide
CID 169465223
N-[3-(5-chloro-2-fluorophenyl)prop-2-enyl]acetamide
CID 169464994
3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid
CID 171883472
3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid
CID 169466086
N-[3-(5-bromo-2-chloro-4-pyridinyl)prop-2-enyl]acetamide
CID 169466530
N-(3-naphthalen-1-ylprop-2-enyl)acetamide
CID 169465612

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid?
The IUPAC name of 3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid (CID 169465848) is 3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid?
The canonical SMILES for 3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid is CC(=O)NCC=Cc1ccc(Cl)nc1C(=O)O.
What is the InChIKey of 3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid?
The InChIKey is SZCDPOFEVCADSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-7(15)13-6-2-3-8-4-5-9(12)14-10(8)11(16)17/h2-5H,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid?
3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid has a molecular weight of 254.67 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamidoprop-1-enyl)-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 169465848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).