ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate

C14H13ClN2O2 — CID 89419539

IUPACethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cccc(Cl)n2)n1
InChIInChI=1S/C14H13ClN2O2/c1-2-19-14(18)9-10-5-3-6-11(16-10)12-7-4-8-13(15)17-12/h3-8H,2,9H2,1H3
InChIKeyWBWKYQNMEAJTTH-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.90
Rot. Bonds4

About ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate

ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate (PubChem CID 89419539) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate
PubChem CID89419539
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Nameethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cccc(-c2cccc(Cl)n2)n1
InChIInChI=1S/C14H13ClN2O2/c1-2-19-14(18)9-10-5-3-6-11(16-10)12-7-4-8-13(15)17-12/h3-8H,2,9H2,1H3
InChIKeyWBWKYQNMEAJTTH-UHFFFAOYSA-N
XLogP2.90
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate (CID 89419539) is ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate is CCOC(=O)Cc1cccc(-c2cccc(Cl)n2)n1.
What is the InChIKey of ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate?
The InChIKey is WBWKYQNMEAJTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-2-19-14(18)9-10-5-3-6-11(16-10)12-7-4-8-13(15)17-12/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate?
ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate has a molecular weight of 276.72 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate is sourced from PubChem (CID 89419539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).