2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid

C11H11ClN2O3 — CID 86620480

IUPAC2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid
SMILESC=CCN(C(C)=O)c1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C11H11ClN2O3/c1-3-4-14(7(2)15)10-6-8(11(16)17)5-9(12)13-10/h3,5-6H,1,4H2,2H3,(H,16,17)
InChIKeyQHJBPXLKPUIRGF-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.97
Rot. Bonds4

About 2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid

2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid (PubChem CID 86620480) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid
PubChem CID86620480
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid
SMILESC=CCN(C(C)=O)c1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C11H11ClN2O3/c1-3-4-14(7(2)15)10-6-8(11(16)17)5-9(12)13-10/h3,5-6H,1,4H2,2H3,(H,16,17)
InChIKeyQHJBPXLKPUIRGF-UHFFFAOYSA-N
XLogP1.97
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[methyl(methylsulfanyl)amino]pyridine-4-carboxylic acid
CID 143234511
2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid
CID 43166592
2-chloro-6-[2-methylpropyl(propan-2-yl)amino]pyridine-4-carboxylic acid
CID 55000783
2,6-dichloropyridine-4-carboxylic acid;iron
CID 174504494
2-[benzyl(methyl)amino]-6-chloropyridine-4-carboxylic acid
CID 43343644
2-chloro-6-[methyl(2-methylsulfonylethyl)amino]pyridine-4-carboxylic acid
CID 79858550
2-chloro-6-[(2-chlorophenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 61417393
2-chloro-6-[(4-methoxyphenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 61417716
2-chloro-6-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carboxylic acid
CID 54998875
2-chloro-6-[furan-3-ylmethyl(methyl)amino]pyridine-4-carboxylic acid
CID 61422213
2-chloro-6-methoxy-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 84580756
2-chloro-6-(2-methylprop-2-enylamino)pyridine-4-carboxylic acid
CID 114617465

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid (CID 86620480) is 2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid is C=CCN(C(C)=O)c1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid?
The InChIKey is QHJBPXLKPUIRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-3-4-14(7(2)15)10-6-8(11(16)17)5-9(12)13-10/h3,5-6H,1,4H2,2H3,(H,16,17).
What are the key properties of 2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid?
2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid has a molecular weight of 254.67 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 86620480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).