methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate

C11H11ClN2O2 — CID 84613491

IUPACmethyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate
SMILESCOC(=O)Cc1c(C)nc(Cl)c(C#N)c1C
InChIInChI=1S/C11H11ClN2O2/c1-6-8(4-10(15)16-3)7(2)14-11(12)9(6)5-13/h4H2,1-3H3
InChIKeyYQQSQIKCVPXOLS-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.94
Rot. Bonds2

About methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate

methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate (PubChem CID 84613491) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate
PubChem CID84613491
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Namemethyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate
SMILESCOC(=O)Cc1c(C)nc(Cl)c(C#N)c1C
InChIInChI=1S/C11H11ClN2O2/c1-6-8(4-10(15)16-3)7(2)14-11(12)9(6)5-13/h4H2,1-3H3
InChIKeyYQQSQIKCVPXOLS-UHFFFAOYSA-N
XLogP1.94
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.94
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 methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate?
The IUPAC name of methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate (CID 84613491) is methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate?
The canonical SMILES for methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate is COC(=O)Cc1c(C)nc(Cl)c(C#N)c1C.
What is the InChIKey of methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate?
The InChIKey is YQQSQIKCVPXOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-6-8(4-10(15)16-3)7(2)14-11(12)9(6)5-13/h4H2,1-3H3.
What are the key properties of methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate?
methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate has a molecular weight of 238.67 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-chloro-5-cyano-2,4-dimethyl-3-pyridinyl)acetate is sourced from PubChem (CID 84613491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).