ethyl 5-(6-chloro-3-pyridinyl)pentanoate

C12H16ClNO2 — CID 15661147

IUPACethyl 5-(6-chloro-3-pyridinyl)pentanoate
SMILESCCOC(=O)CCCCc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClNO2/c1-2-16-12(15)6-4-3-5-10-7-8-11(13)14-9-10/h7-9H,2-6H2,1H3
InChIKeyXLLOFJRVQWCJQZ-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.01
Rot. Bonds6

About ethyl 5-(6-chloro-3-pyridinyl)pentanoate

ethyl 5-(6-chloro-3-pyridinyl)pentanoate (PubChem CID 15661147) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is ethyl 5-(6-chloro-3-pyridinyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(6-chloro-3-pyridinyl)pentanoate
PubChem CID15661147
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nameethyl 5-(6-chloro-3-pyridinyl)pentanoate
SMILESCCOC(=O)CCCCc1ccc(Cl)nc1
InChIInChI=1S/C12H16ClNO2/c1-2-16-12(15)6-4-3-5-10-7-8-11(13)14-9-10/h7-9H,2-6H2,1H3
InChIKeyXLLOFJRVQWCJQZ-UHFFFAOYSA-N
XLogP3.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(6-chloro-3-pyridinyl)pentanoate?
The IUPAC name of ethyl 5-(6-chloro-3-pyridinyl)pentanoate (CID 15661147) is ethyl 5-(6-chloro-3-pyridinyl)pentanoate.
What is the SMILES notation for ethyl 5-(6-chloro-3-pyridinyl)pentanoate?
The canonical SMILES for ethyl 5-(6-chloro-3-pyridinyl)pentanoate is CCOC(=O)CCCCc1ccc(Cl)nc1.
What is the InChIKey of ethyl 5-(6-chloro-3-pyridinyl)pentanoate?
The InChIKey is XLLOFJRVQWCJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-16-12(15)6-4-3-5-10-7-8-11(13)14-9-10/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 5-(6-chloro-3-pyridinyl)pentanoate?
ethyl 5-(6-chloro-3-pyridinyl)pentanoate has a molecular weight of 241.72 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(6-chloro-3-pyridinyl)pentanoate is sourced from PubChem (CID 15661147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).