2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid

C9H8ClNO4 — CID 19760379

IUPAC2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid
SMILESCC(=O)OC(C(=O)O)c1cccc(Cl)n1
InChIInChI=1S/C9H8ClNO4/c1-5(12)15-8(9(13)14)6-3-2-4-7(10)11-6/h2-4,8H,1H3,(H,13,14)
InChIKeyFYIBIMBWWVEBLS-UHFFFAOYSA-N
MW229.62 g/mol
LogP1.42
Rot. Bonds3

About 2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid

2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid (PubChem CID 19760379) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid
PubChem CID19760379
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid
SMILESCC(=O)OC(C(=O)O)c1cccc(Cl)n1
InChIInChI=1S/C9H8ClNO4/c1-5(12)15-8(9(13)14)6-3-2-4-7(10)11-6/h2-4,8H,1H3,(H,13,14)
InChIKeyFYIBIMBWWVEBLS-UHFFFAOYSA-N
XLogP1.42
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid?
The IUPAC name of 2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid (CID 19760379) is 2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid.
What is the SMILES notation for 2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid?
The canonical SMILES for 2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid is CC(=O)OC(C(=O)O)c1cccc(Cl)n1.
What is the InChIKey of 2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid?
The InChIKey is FYIBIMBWWVEBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-5(12)15-8(9(13)14)6-3-2-4-7(10)11-6/h2-4,8H,1H3,(H,13,14).
What are the key properties of 2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid?
2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid has a molecular weight of 229.62 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-(6-chloro-2-pyridinyl)acetic acid is sourced from PubChem (CID 19760379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).