methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate

C11H14ClNO2 — CID 118000541

IUPACmethyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate
SMILESCCc1nc(Cl)ccc1C(C)C(=O)OC
InChIInChI=1S/C11H14ClNO2/c1-4-9-8(5-6-10(12)13-9)7(2)11(14)15-3/h5-7H,4H2,1-3H3
InChIKeyYDIWVJQVFISTAZ-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.57
Rot. Bonds3

About methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate

methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate (PubChem CID 118000541) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate
PubChem CID118000541
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Namemethyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate
SMILESCCc1nc(Cl)ccc1C(C)C(=O)OC
InChIInChI=1S/C11H14ClNO2/c1-4-9-8(5-6-10(12)13-9)7(2)11(14)15-3/h5-7H,4H2,1-3H3
InChIKeyYDIWVJQVFISTAZ-UHFFFAOYSA-N
XLogP2.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.57
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 methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate?
The IUPAC name of methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate (CID 118000541) is methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate.
What is the SMILES notation for methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate?
The canonical SMILES for methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate is CCc1nc(Cl)ccc1C(C)C(=O)OC.
What is the InChIKey of methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate?
The InChIKey is YDIWVJQVFISTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-4-9-8(5-6-10(12)13-9)7(2)11(14)15-3/h5-7H,4H2,1-3H3.
What are the key properties of methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate?
methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate has a molecular weight of 227.69 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-2-ethyl-3-pyridinyl)propanoate is sourced from PubChem (CID 118000541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).