2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid

C9H9Cl2NO3 — CID 86615151

IUPAC2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid
SMILESO=C(O)C(OCCCl)c1ccc(Cl)nc1
InChIInChI=1S/C9H9Cl2NO3/c10-3-4-15-8(9(13)14)6-1-2-7(11)12-5-6/h1-2,5,8H,3-4H2,(H,13,14)
InChIKeyPNUQOEOBHSDEQW-UHFFFAOYSA-N
MW250.08 g/mol
LogP2.12
Rot. Bonds5

About 2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid

2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid (PubChem CID 86615151) has the molecular formula C9H9Cl2NO3 and a molecular weight of 250.08 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid
PubChem CID86615151
Molecular FormulaC9H9Cl2NO3
Molecular Weight250.08 g/mol
Exact Mass249.00
IUPAC Name2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid
SMILESO=C(O)C(OCCCl)c1ccc(Cl)nc1
InChIInChI=1S/C9H9Cl2NO3/c10-3-4-15-8(9(13)14)6-1-2-7(11)12-5-6/h1-2,5,8H,3-4H2,(H,13,14)
InChIKeyPNUQOEOBHSDEQW-UHFFFAOYSA-N
XLogP2.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid?
The IUPAC name of 2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid (CID 86615151) is 2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid.
What is the SMILES notation for 2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid?
The canonical SMILES for 2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid is O=C(O)C(OCCCl)c1ccc(Cl)nc1.
What is the InChIKey of 2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid?
The InChIKey is PNUQOEOBHSDEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO3/c10-3-4-15-8(9(13)14)6-1-2-7(11)12-5-6/h1-2,5,8H,3-4H2,(H,13,14).
What are the key properties of 2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid?
2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid has a molecular weight of 250.08 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-2-(6-chloro-3-pyridinyl)acetic acid is sourced from PubChem (CID 86615151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).