3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid

C12H15ClN2O5 — CID 171883472

IUPAC3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid
SMILESCC(=O)NCCC(O)C(O)c1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-6(16)14-5-4-8(17)11(18)7-2-3-9(13)15-10(7)12(19)20/h2-3,8,11,17-18H,4-5H2,1H3,(H,14,16)(H,19,20)
InChIKeyPSXKQVVMJCJZET-UHFFFAOYSA-N
MW302.71 g/mol
LogP0.35
Rot. Bonds6

About 3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid

3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid (PubChem CID 171883472) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid
PubChem CID171883472
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid
SMILESCC(=O)NCCC(O)C(O)c1ccc(Cl)nc1C(=O)O
InChIInChI=1S/C12H15ClN2O5/c1-6(16)14-5-4-8(17)11(18)7-2-3-9(13)15-10(7)12(19)20/h2-3,8,11,17-18H,4-5H2,1H3,(H,14,16)(H,19,20)
InChIKeyPSXKQVVMJCJZET-UHFFFAOYSA-N
XLogP0.35
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-1,2-dihydroxypropyl)-6-chloropyridine-2-carboxylic acid
CID 170828444
6-chloro-3-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 171901389
N-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882517
N-[4-(2,4-dichloropyrimidin-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171882730
N-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl]acetamide
CID 171882852
6-chloro-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-2-carboxylic acid
CID 171866522
N-[4-(4-chloro-2-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883085
6-chloro-3-propan-2-ylpyridine-2-carboxylic acid
CID 84721154
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
CID 171883510
N-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882686
benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888127
N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
CID 171882871

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid?
The IUPAC name of 3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid (CID 171883472) is 3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid is CC(=O)NCCC(O)C(O)c1ccc(Cl)nc1C(=O)O.
What is the InChIKey of 3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid?
The InChIKey is PSXKQVVMJCJZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-6(16)14-5-4-8(17)11(18)7-2-3-9(13)15-10(7)12(19)20/h2-3,8,11,17-18H,4-5H2,1H3,(H,14,16)(H,19,20).
What are the key properties of 3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid?
3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid has a molecular weight of 302.71 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamido-1,2-dihydroxybutyl)-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 171883472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).