ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate

C10H9ClN2O2 — CID 133097864

IUPACethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cnc(Cl)cc1C#N
InChIInChI=1S/C10H9ClN2O2/c1-2-15-10(14)4-8-6-13-9(11)3-7(8)5-12/h3,6H,2,4H2,1H3
InChIKeyZNSRRVJYUNPZFD-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.71
Rot. Bonds3

About ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate

ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate (PubChem CID 133097864) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate
PubChem CID133097864
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Nameethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate
SMILESCCOC(=O)Cc1cnc(Cl)cc1C#N
InChIInChI=1S/C10H9ClN2O2/c1-2-15-10(14)4-8-6-13-9(11)3-7(8)5-12/h3,6H,2,4H2,1H3
InChIKeyZNSRRVJYUNPZFD-UHFFFAOYSA-N
XLogP1.71
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.71
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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Related Compounds

ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-(5-cyano-2-methyl-4-pyridinyl)acetate
CID 133097335
ethyl 2-[4-chloro-5-(chloromethyl)-2-cyanophenyl]acetate
CID 134653053
methyl 2-(2-chloro-5-cyano-4-pyridinyl)acetate
CID 131074208
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
ethyl 2-[2-(chloromethyl)-4-cyano-5-ethylphenyl]acetate
CID 134615139
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethyl 2-(4-amino-5-cyano-3-pyridinyl)acetate
CID 133098447
ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-[5-(aminomethyl)-4-cyano-2-hydroxyphenyl]acetate
CID 134652264

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate?
The IUPAC name of ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate (CID 133097864) is ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate.
What is the SMILES notation for ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate?
The canonical SMILES for ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate is CCOC(=O)Cc1cnc(Cl)cc1C#N.
What is the InChIKey of ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate?
The InChIKey is ZNSRRVJYUNPZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-2-15-10(14)4-8-6-13-9(11)3-7(8)5-12/h3,6H,2,4H2,1H3.
What are the key properties of ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate?
ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate has a molecular weight of 224.65 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate is sourced from PubChem (CID 133097864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).