(6-chloro-3-pyridinyl) propanoate

C8H8ClNO2 — CID 91105020

IUPAC(6-chloro-3-pyridinyl) propanoate
SMILESCCC(=O)Oc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClNO2/c1-2-8(11)12-6-3-4-7(9)10-5-6/h3-5H,2H2,1H3
InChIKeyZWCQTGQZENPGDL-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.05
Rot. Bonds2

About (6-chloro-3-pyridinyl) propanoate

(6-chloro-3-pyridinyl) propanoate (PubChem CID 91105020) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl) propanoate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl) propanoate
PubChem CID91105020
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name(6-chloro-3-pyridinyl) propanoate
SMILESCCC(=O)Oc1ccc(Cl)nc1
InChIInChI=1S/C8H8ClNO2/c1-2-8(11)12-6-3-4-7(9)10-5-6/h3-5H,2H2,1H3
InChIKeyZWCQTGQZENPGDL-UHFFFAOYSA-N
XLogP2.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl) propanoate?
The IUPAC name of (6-chloro-3-pyridinyl) propanoate (CID 91105020) is (6-chloro-3-pyridinyl) propanoate.
What is the SMILES notation for (6-chloro-3-pyridinyl) propanoate?
The canonical SMILES for (6-chloro-3-pyridinyl) propanoate is CCC(=O)Oc1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl) propanoate?
The InChIKey is ZWCQTGQZENPGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-2-8(11)12-6-3-4-7(9)10-5-6/h3-5H,2H2,1H3.
What are the key properties of (6-chloro-3-pyridinyl) propanoate?
(6-chloro-3-pyridinyl) propanoate has a molecular weight of 185.61 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl) propanoate is sourced from PubChem (CID 91105020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).